| scholarly article | Q13442814 |
| P50 | author | Ian R Gould | Q57167487 |
| P2093 | author name string | Ross C Walker | |
| Knut Teigen | |||
| Callum J Dickson | |||
| Benjamin D Madej | |||
| Robin M Betz | |||
| Age A Skjevik | |||
| P2860 | cites work | Effect of chain length and unsaturation on elasticity of lipid bilayers | Q24537369 |
| Structure of lipid bilayers | Q24650796 | ||
| Membrane lipids: where they are and how they behave | Q24653084 | ||
| Comparison of multiple Amber force fields and development of improved protein backbone parameters | Q27861040 | ||
| Development and testing of a general amber force field | Q29547642 | ||
| Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types | Q29616710 | ||
| The MARTINI force field: coarse grained model for biomolecular simulations | Q29617215 | ||
| An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes. | Q30381649 | ||
| Lateral diffusion in the liquid phases of dimyristoylphosphatidylcholine/cholesterol lipid bilayers: a free volume analysis | Q30439058 | ||
| Lateral diffusion coefficients in membranes measured by resonance energy transfer and a new algorithm for diffusion in two dimensions | Q30447451 | ||
| Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations | Q30459874 | ||
| Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles | Q30459882 | ||
| Test liquids for quantitative MRI measurements of self-diffusion coefficient in vivo | Q30587596 | ||
| Comparing simulations of lipid bilayers to scattering data: the GROMOS 43A1-S3 force field. | Q30612815 | ||
| Lateral diffusion of cholesterol and dimyristoylphosphatidylcholine in a lipid bilayer measured by pulsed field gradient NMR spectroscopy | Q30744167 | ||
| PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data | Q31026348 | ||
| Simulation-based methods for interpreting x-ray data from lipid bilayers | Q31030948 | ||
| Lipid bilayer structure determined by the simultaneous analysis of neutron and X-ray scattering data. | Q31156541 | ||
| Revised charge equilibration potential for liquid alkanes. | Q31159992 | ||
| Comparing membrane simulations to scattering experiments: introducing the SIMtoEXP software | Q33876328 | ||
| Correlation between lipid plane curvature and lipid chain order | Q34017944 | ||
| Bilayers of dipalmitoyl-3-sn-phosphatidylcholine. Conformational differences between the fatty acyl chains | Q53797720 | ||
| Basic terminology of stereochemistry (IUPAC Recommendations 1996) | Q55921942 | ||
| An ab Initio Study on the Torsional Surface of Alkanes and Its Effect on Molecular Simulations of Alkanes and a DPPC Bilayer | Q58846423 | ||
| Biomolecular simulations of membranes: Physical properties from different force fields | Q59706326 | ||
| Fluid phase lipid areas and bilayer thicknesses of commonly used phosphatidylcholines as a function of temperature | Q61850943 | ||
| A Singular State of Membrane Lipids at Cell Growth Temperatures† | Q61882081 | ||
| Optimization of the OPLS-AA Force Field for Long Hydrocarbons | Q62731740 | ||
| Quantitative determination of hydrocarbon chain conformational order in bilayers of saturated phosphatidylcholines of various chain lengths by Fourier transform infrared spectroscopy | Q68888319 | ||
| Quantitative determination of conformational disorder in the acyl chains of phospholipid bilayers by infrared spectroscopy | Q69415438 | ||
| Dynamics in atomistic simulations of phospholipid membranes: Nuclear magnetic resonance relaxation rates and lateral diffusion | Q79403529 | ||
| Performance of the general amber force field in modeling aqueous POPC membrane bilayers | Q80152959 | ||
| Structure of fully hydrated fluid phase lipid bilayers with monounsaturated chains | Q83129856 | ||
| On the Validation of Molecular Dynamics Simulations of Saturated and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment | Q86822781 | ||
| Lipid bilayer structure | Q34029201 | ||
| The ELBA force field for coarse-grain modeling of lipid membranes | Q34110221 | ||
| Structure and interactions of fully hydrated dioleoylphosphatidylcholine bilayers. | Q34168695 | ||
| Area per lipid and acyl length distributions in fluid phosphatidylcholines determined by (2)H NMR spectroscopy | Q34174573 | ||
| Obstructed diffusion in phase-separated supported lipid bilayers: a combined atomic force microscopy and fluorescence recovery after photobleaching approach | Q34179466 | ||
| Structure of fully hydrated fluid phase DMPC and DLPC lipid bilayers using X-ray scattering from oriented multilamellar arrays and from unilamellar vesicles. | Q34189750 | ||
| Diffusion of cholesterol and its precursors in lipid membranes studied by 1H pulsed field gradient magic angle spinning NMR | Q34351402 | ||
| Closer look at structure of fully hydrated fluid phase DPPC bilayers | Q34600967 | ||
| GLYCAM06: a generalizable biomolecular force field. Carbohydrates | Q34686342 | ||
| Emerging roles for lipids in shaping membrane-protein function. | Q35203586 | ||
| Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics | Q35324738 | ||
| Reparameterization of all-atom dipalmitoylphosphatidylcholine lipid parameters enables simulation of fluid bilayers at zero tension. | Q35812265 | ||
| Derivation and systematic validation of a refined all-atom force field for phosphatidylcholine lipids | Q35873948 | ||
| Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born | Q35948015 | ||
| Temperature dependence of structure, bending rigidity, and bilayer interactions of dioleoylphosphatidylcholine bilayers | Q36259570 | ||
| Introductory lecture: basic quantities in model biomembranes. | Q36990385 | ||
| CHARMM-GUI Membrane Builder for mixed bilayers and its application to yeast membranes | Q37263413 | ||
| Fluid phase structure of EPC and DMPC bilayers | Q37367157 | ||
| Areas of monounsaturated diacylphosphatidylcholines | Q37373442 | ||
| Diffuse scattering provides material parameters and electron density profiles of biomembranes. | Q37387016 | ||
| Structural Chemistry of 1,2 Dilauroyl-DL-phosphatidylethanolamine: Molecular Conformation and Intermolecular Packing of Phospholipids | Q37455068 | ||
| Back to the future: mechanics and thermodynamics of lipid biomembranes | Q39395675 | ||
| Restatement of order parameters in biomembranes: calculation of C-C bond order parameters from C-D quadrupolar splittings | Q39660348 | ||
| Hydration dependence of chain dynamics and local diffusion in L-alpha-dipalmitoylphosphtidylcholine multilayers studied by incoherent quasi-elastic neutron scattering | Q39660676 | ||
| Mechanism of the lamellar/inverse hexagonal phase transition examined by high resolution x-ray diffraction | Q40235803 | ||
| Lipid Bilayers: The Effect of Force Field on Ordering and Dynamics | Q40276945 | ||
| Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald | Q40291611 | ||
| Effect of librational motion on fluorescence depolarization and nuclear magnetic resonance relaxation in macromolecules and membranes | Q41112865 | ||
| A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems | Q41725777 | ||
| Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature | Q41775672 | ||
| Application of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization. | Q41824906 | ||
| Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations | Q41930764 | ||
| LIPID11: a modular framework for lipid simulations using amber | Q42607310 | ||
| A new force field for simulating phosphatidylcholine bilayers | Q43261837 | ||
| Molecular order in cis and trans unsaturated phospholipid bilayers | Q43913108 | ||
| Monounsaturated PE does not phase-separate from the lipid raft molecules sphingomyelin and cholesterol: role for polyunsaturation? | Q44108201 | ||
| Order parameters of unsaturated phospholipids in membranes and the effect of cholesterol: a 1H-13C solid-state NMR study at natural abundance | Q46542550 | ||
| Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields. | Q46971391 | ||
| An improved united atom force field for simulation of mixed lipid bilayers. | Q51798189 | ||
| Acyl chain dynamics of phosphatidylethanolamines containing oleic acid and dihydrosterculic acid: 2H NMR relaxation studies. | Q52663801 | ||
| Translational diffusion of lipids in liquid crystalline phase phosphatidylcholine multibilayers. A comparison of experiment with theory. | Q52677262 | ||
| P433 | issue | 2 | |
| P921 | main subject | force field | Q1341441 |
| P304 | page(s) | 865-879 | |
| P577 | publication date | 2014-01-30 | |
| P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
| P1476 | title | Lipid14: The Amber Lipid Force Field | |
| P478 | volume | 10 |
| Q27345100 | A Hydrogen-Bonded Polar Network in the Core of the Glucagon-Like Peptide-1 Receptor Is a Fulcrum for Biased Agonism: Lessons from Class B Crystal Structures |
| Q93264792 | A Molecular Modeling Approach to Identify Effective Antiviral Phytochemicals against the Main Protease of SARS-CoV-2 |
| Q41572040 | A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field. |
| Q61795933 | A computational study of Anthracyclines interacting with lipid bilayers: Correlation of membrane insertion rates, orientation effects and localisation with cytotoxicity |
| Q47329680 | A significant mechanism of molecular recognition between bioflavonoids and P-glycoprotein leading to herb-drug interactions |
| Q60194872 | Accelerating All-Atom MD Simulations of Lipids Using a Modified Virtual-Sites Technique |
| Q38878883 | Activation and conformational dynamics of a class B G-protein-coupled glucagon receptor |
| Q90171681 | Activation of the α2B adrenoceptor by the sedative sympatholytic dexmedetomidine |
| Q39290921 | Additive CHARMM force field for naturally occurring modified ribonucleotides |
| Q90565642 | Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P1 receptor agonists |
| Q41605354 | All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields. |
| Q96128031 | An allosteric modulator binds to a conformational hub in the β2 adrenergic receptor |
| Q48048201 | An averaged polarizable potential for multiscale modeling in phospholipid membranes. |
| Q42688030 | Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation |
| Q60399095 | Area Increase and Budding in Giant Vesicles Triggered by Light: Behind the Scene |
| Q36344868 | Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models. |
| Q100946468 | Binding pathway determines norepinephrine selectivity for the human β1AR over β2AR |
| Q36014268 | Biological Membranes in Extreme Conditions: Simulations of Anionic Archaeal Tetraether Lipid Membranes |
| Q88453672 | Blocking Alcoholic Steatosis in Mice with a Peripherally Restricted Purine Antagonist of the Type 1 Cannabinoid Receptor |
| Q26781547 | Bridging scales through multiscale modeling: a case study on protein kinase A |
| Q36461179 | CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field |
| Q93054243 | Characterization of Lipid-Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation |
| Q50001870 | Charged N-terminus of Influenza Fusion Peptide Facilitates Membrane Fusion. |
| Q47141797 | Chemoenzymatic Preparation and Biophysical Properties of Sulfated Quercetin Metabolites |
| Q48165265 | Chiral organocatalysts based on lipopeptide micelles for aldol reactions in water |
| Q47227836 | Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations. |
| Q64245550 | Computational Modeling of Realistic Cell Membranes |
| Q44867447 | Computational insights into the destabilization of α-helical conformations formed by leucine zipper peptides in response to temperature. |
| Q48139800 | Computational site-directed mutagenesis studies of the role of the hydrophobic triad on substrate binding in cholesterol oxidase. |
| Q91370562 | Computational systems pharmacology analysis of cannabidiol: a combination of chemogenomics-knowledgebase network analysis and integrated in silico modeling and simulation |
| Q90371223 | Computer Simulations Predict High Structural Heterogeneity of Functional State of NMDA Receptors |
| Q90131372 | Computer simulations of protein-membrane systems |
| Q92856190 | Conformation and Dynamics of the Cyclic Lipopeptide Viscosinamide at the Water-Lipid Interface |
| Q27336007 | Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy Calculations |
| Q92134678 | Conformational Complexity and Dynamics in a Muscarinic Receptor Revealed by NMR Spectroscopy |
| Q92542509 | Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest |
| Q42368299 | Coupled binding mechanism of three sodium ions and aspartate in the glutamate transporter homologue GltTk |
| Q90411741 | Crystal structure of the human NK1 tachykinin receptor |
| Q37135756 | Crystal structure of the human sterol transporter ABCG5/ABCG8. |
| Q47246914 | Crystal structures of a GABAA-receptor chimera reveal new endogenous neurosteroid-binding sites. |
| Q31122812 | Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force field |
| Q48217087 | Deciphering the photosensitization mechanisms of hypericin towards biological membranes. |
| Q54206310 | Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA. |
| Q55010535 | Determination of the μ-Conotoxin PIIIA Specificity Against Voltage-Gated Sodium Channels from Binding Energy Calculations. |
| Q93126733 | Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19 |
| Q27342509 | Dihydrostreptomycin Directly Binds to, Modulates, and Passes through the MscL Channel Pore |
| Q64121752 | Discovery of ((1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl)ureidyl derivatives as selective non-steroidal agonists of the G-protein coupled bile acid receptor-1 |
| Q64969552 | Does the lipid bilayer orchestrate access and binding of ligands to transmembrane orthosteric/allosteric sites of GPCRs? |
| Q38703573 | Drug Binding Poses Relate Structure with Efficacy in the μ Opioid Receptor. |
| Q36182026 | Dynamic Cholesterol-Conditioned Dimerization of the G Protein Coupled Chemokine Receptor Type 4. |
| Q99570736 | Dynamical Behavior of the Human Ferroportin Homologue from Bdellovibrio bacteriovorus: Insight into the Ligand Recognition Mechanism |
| Q90743017 | Dynamical model of the CLC-2 ion channel reveals conformational changes associated with selectivity-filter gating |
| Q47133688 | Dynamics of Intact MexAB-OprM Efflux Pump: Focusing on the MexA-OprM Interface |
| Q41127049 | Effects of Coarse Graining and Saturation of Hydrocarbon Chains on Structure and Dynamics of Simulated Lipid Molecules. |
| Q64245553 | Emerging Diversity in Lipid-Protein Interactions |
| Q38619070 | Energy-free machine learning force field for aluminum. |
| Q64076961 | Entropic effects enable life at extreme temperatures |
| Q28833274 | Exploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics Study |
| Q64990450 | Extracellular interface between APP and Nicastrin regulates Aβ length and response to γ-secretase modulators. |
| Q42636992 | Fine control of chlorophyll-carotenoid interactions defines the functionality of light-harvesting proteins in plants. |
| Q92515450 | Force Fields for Small Molecules |
| Q90683085 | Free-energy landscape of molecular interactions between endothelin 1 and human endothelin type B receptor: fly-casting mechanism |
| Q33615669 | Genetically encoded photocross-linkers determine the biological binding site of exendin-4 peptide in the N-terminal domain of the intact human glucagon-like peptide-1 receptor (GLP-1R) |
| Q26746070 | HIV Genome-Wide Protein Associations: a Review of 30 Years of Research |
| Q47835945 | How does the exosite of rhomboid protease affect substrate processing and inhibition? |
| Q55424809 | Hydrogen Bonding Regulates the Rigidity of Liposome-Encapsulated Chlorin Photosensitizers. |
| Q90269266 | Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches |
| Q55241951 | Identification of a unique Ca2+-binding site in rat acid-sensing ion channel 3. |
| Q48066819 | Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study |
| Q48251383 | Imaging plasma membrane phase behaviour in live cells using a thiophene-based molecular rotor. |
| Q52944985 | Impact of lipid composition and photosensitizer hydrophobicity on the efficiency of light-triggered liposomal release. |
| Q90093122 | Improved Modeling of Cation-π and Anion-Ring Interactions Using the Drude Polarizable Empirical Force Field for Proteins |
| Q30843053 | In silico-based vaccine design against Ebola virus glycoprotein |
| Q38738003 | Influence of Cholesterol on the Oxygen Permeability of Membranes: Insight from Atomistic Simulations |
| Q59790646 | Inhibitor binding mode and allosteric regulation of Na-glucose symporters |
| Q61457892 | Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations |
| Q38780311 | Insight into the molecular mechanism of P-glycoprotein mediated drug toxicity induced by bioflavonoids: an integrated computational approach. |
| Q64258530 | Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses |
| Q37679967 | Insights into the mechanism of membrane pyrophosphatases by combining experiment and computer simulation. |
| Q47702877 | Instant Construction and Visualization of Crowded Biological Environments |
| Q89659576 | Interaction of Aβ42 with Membranes Triggers the Self-Assembly into Oligomers |
| Q52597790 | Ion Permeation Mechanism in Epithelial Calcium Channel TRVP6. |
| Q37507506 | Key Residues and Phosphate Release Routes in the Saccharomyces cerevisiae Pho84 Transceptor: THE ROLE OF TYR179 IN FUNCTIONAL REGULATION. |
| Q91173661 | Ligand-Induced Conformational Dynamics of A Tyramine Receptor from Sitophilus oryzae |
| Q41577681 | Lipid interaction sites on channels, transporters and receptors: Recent insights from molecular dynamics simulations |
| Q92926902 | MD Simulations Reveal Complex Water Paths in Squalene-Hopene Cyclase: Tunnel-Obstructing Mutations Increase the Flow of Water in the Active Site |
| Q37560121 | Magnification of Cholesterol-Induced Membrane Resistance on the Tissue Level: Implications for Hypoxia |
| Q30849395 | Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter |
| Q47131974 | Mechanisms Responsible for ω-Pore Currents in Cav Calcium Channel Voltage-Sensing Domains. |
| Q55015504 | Mechanisms of KCNQ1 channel dysfunction in long QT syndrome involving voltage sensor domain mutations. |
| Q48105775 | Membrane perturbing properties of toxin mycolactone from Mycobacterium ulcerans |
| Q48097678 | Membrane phase transition during heating and cooling: molecular insight into reversible melting |
| Q51590304 | Microscopic Characterization of Membrane Transporter Function by In Silico Modeling and Simulation. |
| Q37028017 | Microsecond Simulations of the Diphtheria Toxin Translocation Domain in Association with Anionic Lipid Bilayers |
| Q34337389 | Microsecond molecular dynamics simulations of lipid mixing |
| Q96223358 | Modeling and Simulation of a Fully-glycosylated Full-length SARS-CoV-2 Spike Protein in a Viral Membrane |
| Q35856798 | Modelling of Thyroid Peroxidase Reveals Insights into Its Enzyme Function and Autoantigenicity |
| Q57492430 | Modification of a Putative Third Sodium Site in the Glycine Transporter GlyT2 Influences the Chloride Dependence of Substrate Transport |
| Q48621992 | Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly. |
| Q55102173 | Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa. |
| Q93170264 | Molecular Dynamics Simulations of Water-Mediated Cholesterol Capture within an Open-Ended Single-Walled Carbon Nanotube |
| Q47362097 | Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters. |
| Q37638346 | Molecular Modeling of the Structural and Dynamical Changes in Calcium Channel TRPV5 Induced by the African-Specific A563T Variation |
| Q41388204 | Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters. |
| Q52698165 | Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anti-cancer and DNA nanostructure model. |
| Q42018346 | Molecular dynamic study of MlaC protein in Gram-negative bacteria: conformational flexibility, solvent effect and protein-phospholipid binding |
| Q41227055 | Molecular dynamics analysis to evaluate docking pose prediction |
| Q89228022 | Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field |
| Q26772040 | Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms |
| Q47273704 | Molecular electrometer and binding of cations to phospholipid bilayers |
| Q90074176 | Monoalkylated Epigallocatechin-3-gallate (C18-EGCG) as Novel Lipophilic EGCG Derivative: Characterization and Antioxidant Evaluation |
| Q26777242 | Monoamine transporters: insights from molecular dynamics simulations |
| Q91920197 | Novel FSHR variants causing female resistant ovary syndrome |
| Q92915451 | Novel MscL agonists that allow multiple antibiotics cytoplasmic access activate the channel through a common binding site |
| Q35228698 | On calculation of the electrostatic potential of a phosphatidylinositol phosphate-containing phosphatidylcholine lipid membrane accounting for membrane dynamics |
| Q57975273 | On the application of the MARTINI coarse-grained model to immersion of a protein in a phospholipid bilayer |
| Q52325843 | On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation. |
| Q47392894 | On the selectivity of the NaChBac channel: an integrated computational and experimental analysis of sodium and calcium permeation |
| Q34464338 | Origin, diversification and substrate specificity in the family of NCS1/FUR transporters |
| Q60194845 | Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics |
| Q44380535 | Paramfit: automated optimization of force field parameters for molecular dynamics simulations |
| Q97886026 | Permeation of Biopolymers Across the Cell Membrane: A Computational Comparative Study on Polylactic Acid and Polyhydroxyalkanoate |
| Q58322945 | Phosphatidylcholine reverse micelles on the wrong track in molecular dynamics simulations of phospholipids in an organic solvent |
| Q92482167 | Phospholipid prodrug conjugates of insoluble chemotherapeutic agents for ultrasound targeted drug delivery |
| Q50863670 | Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations. |
| Q47162392 | Predicted Decrease in Membrane Oxygen Permeability with Addition of Cholesterol |
| Q91235459 | Prediction of Deleterious Non-synonymous SNPs of Human STK11 Gene by Combining Algorithms, Molecular Docking, and Molecular Dynamics Simulation |
| Q91583484 | Probing the Druggablility on the Interface of the Protein-Protein Interaction and Its Allosteric Regulation Mechanism on the Drug Screening for the CXCR4 Homodimer |
| Q90391732 | Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins |
| Q90685196 | Rational development of a high-affinity secretin receptor antagonist |
| Q90102147 | Reactive Metabolite-induced Protein Glutathionylation: A Potentially Novel Mechanism Underlying Acetaminophen Hepatotoxicity |
| Q28278110 | Receptor Activity-modifying Protein-directed G Protein Signaling Specificity for the Calcitonin Gene-related Peptide Family of Receptors |
| Q34558697 | Receptor activity-modifying protein dependent and independent activation mechanisms in the coupling of calcitonin gene-related peptide and adrenomedullin receptors to Gs. |
| Q57192155 | Regulation of the Hippo Pathway by Phosphatidic Acid-Mediated Lipid-Protein Interaction |
| Q47732078 | Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder |
| Q30850624 | Role of the Ion Channel Extracellular Collar in AMPA Receptor Gating |
| Q58794823 | Scaffolds as Structural Tools for Bone-Targeted Drug Delivery |
| Q90135335 | Scope and efficacy of the broad-spectrum topical antiseptic choline geranate |
| Q90699688 | Selective Inhibition of HDAC1 by Macrocyclic Polypeptide for the Treatment of Glioblastoma: A Binding Mechanistic Analysis Based on Molecular Dynamics |
| Q36103383 | Self-assembled cationic amphiphiles as antimicrobial peptides mimics: Role of hydrophobicity, linkage type, and assembly state. |
| Q92164230 | Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation |
| Q39872271 | Simulation of lipid bilayer self-assembly using all-atom lipid force fields |
| Q89552454 | Structural Changes of Sarco/Endoplasmic Reticulum Ca2+-ATPase Induced by Rutin Arachidonate: A Molecular Dynamics Study |
| Q37472847 | Structural Insights into the Activation of Human Relaxin Family Peptide Receptor 1 by Small-Molecule Agonists |
| Q64977704 | Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain. |
| Q60951063 | Structural Model of the mIgM B-Cell Receptor Transmembrane Domain From Self-Association Molecular Dynamics Simulations |
| Q26781507 | Structural Significance of Lipid Diversity as Studied by Small Angle Neutron and X-ray Scattering |
| Q91966549 | Structural and Dynamic Characterizations Highlight the Deleterious Role of SULT1A1 R213H Polymorphism in Substrate Binding |
| Q38821773 | Structural and biochemical differences between the Notch and the amyloid precursor protein transmembrane domains. |
| Q37245582 | Structural basis for KCNE3 modulation of potassium recycling in epithelia |
| Q51733582 | Structural properties determining low K+ affinity of the selectivity filter in the TWIK1 K+ channel. |
| Q47771320 | Structure and dynamics of solvent molecules inside the polytheonamide B channel in different environments: a molecular dynamics study. |
| Q47350034 | Structure and electrical properties of DNA nanotubes embedded in lipid bilayer membranes. |
| Q89874244 | Structure and physiological function of the human KCNQ1 channel voltage sensor intermediate state |
| Q48178402 | Structure prediction and functional analyses of a thermostable lipase obtained from Shewanella putrefaciens |
| Q42931143 | Structure-based prediction of drug distribution across the headgroup and core strata of a phospholipid bilayer using surrogate phases |
| Q54223571 | Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+ site. |
| Q101121234 | Subtype-selective mechanisms of negative allosteric modulators binding to group I metabotropic glutamate receptors |
| Q46599327 | The Dynamic Behavior of the P2X4 Ion Channel in the Closed Conformation. |
| Q94461738 | The Effect of Force-Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics |
| Q47895010 | The L530R variation associated with recurrent kidney stones impairs the structure and function of TRPV5. |
| Q42079931 | The Molecular Switching Mechanism at the Conserved D(E)RY Motif in Class-A GPCRs |
| Q90008664 | The atomistic level structure for the activated human κ-opioid receptor bound to the full Gi protein and the MP1104 agonist |
| Q41633843 | The cellular membrane as a mediator for small molecule interaction with membrane proteins |
| Q92624208 | The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model |
| Q51733606 | The degenerin region of the human bile acid-sensitive ion channel (BASIC) is involved in channel inhibition by calcium and activation by bile acids. |
| Q47808138 | The development of phytosterol-lecithin mixed micelles and organogels |
| Q47342114 | The mechanism of nucleotide-binding domain dimerization in the intact maltose transporter as studied by all-atom molecular dynamics simulations. |
| Q89703254 | The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling |
| Q39934873 | The role of conserved Cys residues in Brassica rapa auxin amidohydrolase: Cys139 is crucial for the enzyme activity and Cys320 regulates enzyme stability |
| Q59243406 | Theoretical design of the cyclic lipopeptide nanotube as a molecular channel in the lipid bilayer, molecular dynamics and quantum mechanics approach |
| Q50881504 | Theoretical insights into the mechanism of ferroptosis suppression via inactivation of a lipid peroxide radical by liproxstatin-1. |
| Q41463828 | Tilting and Tumbling in Transmembrane Anion Carriers: Activity Tuning through n-Alkyl Substitution |
| Q36150437 | Topologies, structures and parameter files for lipid simulations in GROMACS with the OPLS-aa force field: DPPC, POPC, DOPC, PEPC, and cholesterol |
| Q28606421 | Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions |
| Q44286464 | Tris-thiourea tripodal-based molecules as chloride transmembrane transporters: insights from molecular dynamics simulations |
| Q42576947 | Two-way communication between SecY and SecA suggests a Brownian ratchet mechanism for protein translocation |
| Q90095358 | Upgraded molecular models of the human KCNQ1 potassium channel |
| Q108126719 | Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics |
| Q41349037 | Water exit pathways and proton pumping mechanism in B-type cytochrome c oxidase from molecular dynamics simulations |
| Q92126394 | Zebrafish olfactory receptors ORAs differentially detect bile acids and bile salts |
| Q51690375 | pH controlled gating of toxic protein pores by dendrimers. |
| Q60920686 | γ-Secretase Studied by Atomistic Molecular Dynamics Simulations: Global Dynamics, Enzyme Activation, Water Distribution and Lipid Binding |
Search more.