| scholarly article | Q13442814 |
| P356 | DOI | 10.1002/(SICI)1097-0134(19990215)34:3<269::AID-PROT1>3.0.CO;2-3 |
| P698 | PubMed publication ID | 10024015 |
| P50 | author | Xavier Daura | Q41047809 |
| P2093 | author name string | W F van Gunsteren | |
| A E Mark | |||
| P433 | issue | 3 | |
| P921 | main subject | thermodynamics | Q11473 |
| P304 | page(s) | 269-280 | |
| P577 | publication date | 1999-02-01 | |
| P1433 | published in | Proteins | Q7251514 |
| P1476 | title | Folding-unfolding thermodynamics of a beta-heptapeptide from equilibrium simulations | |
| P478 | volume | 34 |
| Q33696178 | A comparison of the different helices adopted by α- and β-peptides suggests different reasons for their stability. |
| Q44062225 | A conformational analysis of leucine enkephalin as a function of pH. |
| Q42041995 | A dynamical approach to protein folding |
| Q85003541 | A method for conformational sampling of loops in proteins based on adiabatic decoupling and temperature or force scaling |
| Q28359770 | A model of the pressure dependence of the enantioselectivity of Candida rugosalipase towards (+/-)-menthol |
| Q35125370 | A novel inhibitor of Plasmodium falciparum spermidine synthase: a twist in the tail |
| Q48269018 | A potential new, stable state of the E-cadherin strand-swapped dimer in solution |
| Q34634757 | A single disulfide bond disruption in the β3 integrin subunit promotes thiol/disulfide exchange, a molecular dynamics study |
| Q57398074 | A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization |
| Q34014321 | Alpha-helical stabilization by side chain shielding of backbone hydrogen bonds |
| Q35694742 | An Extended Polyanion Activation Surface in Insulin Degrading Enzyme. |
| Q36838120 | An improved relaxed complex scheme for receptor flexibility in computer-aided drug design |
| Q40125548 | Antibody humanization by molecular dynamics simulations-in-silico guided selection of critical backmutations |
| Q46072289 | Assessing Exhaustiveness of Stochastic Sampling for Integrative Modeling of Macromolecular Structures |
| Q73922452 | Assessing the effect of conformational averaging on the measured values of observables |
| Q37263741 | Association of helical beta-peptides and their aggregation behavior from the potential of mean force in explicit solvent |
| Q58616239 | Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulations |
| Q90415891 | Cellular levels and molecular dynamics simulations of estragole DNA adducts point at inefficient repair resulting from limited distortion of the double-stranded DNA helix |
| Q38434576 | Challenge of large-scale motion for residual dipolar coupling based analysis of configuration: the case of fibrosterol sulfate A. |
| Q40307214 | Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: effect of protonation of histidine residues |
| Q58616212 | Circular dichroism spectra of β-peptides: sensitivity to molecular structure and effects of motional averaging |
| Q35049766 | Computer-aided discovery of Trypanosoma brucei RNA-editing terminal uridylyl transferase 2 inhibitors |
| Q57875246 | Conformational Diffusion and Helix Formation Kinetics |
| Q90265628 | Could Microwave Irradiation Cause Misfolding of Peptides? |
| Q30410150 | Creating novel protein scripts beyond natural alphabets |
| Q35162334 | Creating stable stem regions for loop elongation in Fcabs - insights from combining yeast surface display, in silico loop reconstruction and molecular dynamics simulations. |
| Q33696094 | Determination of ensemble-average pairwise root mean-square deviation from experimental B-factors. |
| Q35540469 | Docking of mu-conotoxin GIIIA in the sodium channel outer vestibule |
| Q27333962 | Dynamic conformational changes in munc18 prevent syntaxin binding |
| Q42772282 | Dynamic properties of pH-dependent structural organization of the amyloidogenic beta-protein (1-40). |
| Q37118683 | E9-Im9 colicin DNase-immunity protein biomolecular association in water: a multiple-copy and accelerated molecular dynamics simulation study |
| Q35994201 | Elements of nucleotide specificity in the Trypanosoma brucei mitochondrial RNA editing enzyme RET2. |
| Q22061727 | Energy landscape of a peptide consisting of alpha-helix, 3(10)-helix, beta-turn, beta-hairpin, and other disordered conformations |
| Q34680324 | Ensemble-based convergence analysis of biomolecular trajectories |
| Q40307709 | Equilibrium structure and folding of a helix-forming peptide: circular dichroism measurements and replica-exchange molecular dynamics simulations |
| Q28534702 | Expanding the druggable space of the LSD1/CoREST epigenetic target: new potential binding regions for drug-like molecules, peptides, protein partners, and chromatin |
| Q27662913 | Exploiting Antigenic Diversity for Vaccine Design: THE CHLAMYDIA ArtJ PARADIGM |
| Q30329266 | Exploratory studies of ab initio protein structure prediction: multiple copy simulated annealing, AMBER energy functions, and a generalized born/solvent accessibility solvation model. |
| Q27665137 | Exploring the trigger sequence of the GCN4 coiled-coil: Biased molecular dynamics resolves apparent inconsistencies in NMR measurements |
| Q28548581 | F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations |
| Q36572197 | Fast protein folding on downhill energy landscape |
| Q30672007 | Folding and stability of the three-stranded beta-sheet peptide Betanova: insights from molecular dynamics simulations |
| Q31902944 | Folding study of an Aib-rich peptide in DMSO by molecular dynamics simulations |
| Q21145688 | Folding very short peptides using molecular dynamics |
| Q34600920 | Folding, misfolding, and amyloid protofibril formation of WW domain FBP28. |
| Q51550370 | Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities. |
| Q36426407 | Further optimization of a hybrid united-atom and coarse-grained force field for folding simulations: Improved backbone hydration and interactions between charged side chains |
| Q56355646 | Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics |
| Q42734341 | Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy |
| Q92685493 | Improved Modeling of Peptidic Foldamers Using a Quantum Chemical Parametrization Based on Torsional Minimum Energy Path Matching |
| Q42693973 | Integrative structure modeling with the Integrative Modeling Platform |
| Q41968751 | Interplay between hydrophobic cluster and loop propensity in beta-hairpin formation: a mechanistic study |
| Q31030952 | Kinetics and thermodynamics of type VIII beta-turn formation: a CD, NMR, and microsecond explicit molecular dynamics study of the GDNP tetrapeptide |
| Q36938240 | Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles |
| Q34173346 | Learning generative models of molecular dynamics |
| Q61553861 | Lessons learned from merging wet lab experiments with molecular simulation to improve mAb humanization |
| Q33885203 | Long timescale simulations |
| Q59576284 | Mapping multiple potential ATP binding sites on the matrix side of the bovine ADP/ATP carrier by the combined use of MD simulation and docking |
| Q36899961 | Mechanical stability of helical beta-peptides and a comparison of explicit and implicit solvent models |
| Q34155536 | Mechanism by which 2,2,2-trifluoroethanol/water mixtures stabilize secondary-structure formation in peptides: a molecular dynamics study |
| Q92154646 | Molecular Conformations of Di-, Tri-, and Tetra-α-(2→8)-Linked Sialic Acid from NMR Spectroscopy and MD Simulations |
| Q34243848 | Molecular dynamics simulations indicate an induced-fit mechanism for LSD1/CoREST-H3-histone molecular recognition |
| Q40245933 | Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding Protein AmelOBP14. |
| Q35013460 | New compstatin peptides containing N-terminal extensions and non-natural amino acids exhibit potent complement inhibition and improved solubility characteristics |
| Q30367220 | Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble. |
| Q28475269 | Novel naphthalene-based inhibitors of Trypanosoma brucei RNA editing ligase 1 |
| Q35143250 | Picosecond conformational transition and equilibration of a cyclic peptide |
| Q34188479 | Plasticity of influenza haemagglutinin fusion peptides and their interaction with lipid bilayers |
| Q90425762 | Probing the Pharmacological Binding Sites of P-Glycoprotein Using Umbrella Sampling Simulations |
| Q48498363 | Progress towards automated Kepler scientific workflows for computer-aided drug discovery and molecular simulations. |
| Q30704877 | Protein unfolding transitions in an intrinsically unstable annexin domain: molecular dynamics simulation and comparison with nuclear magnetic resonance data |
| Q81384037 | Quasiequilibrium unfolding thermodynamics of a small protein studied by molecular dynamics simulation with an explicit water model |
| Q34688893 | Resveratrol inhibits the formation of multiple-layered β-sheet oligomers of the human islet amyloid polypeptide segment 22-27 |
| Q34183582 | Role of Backbone Hydration and Salt-Bridge Formation in Stability of α-Helix in Solution |
| Q37304960 | Salt effects on surface-tethered peptides in solution |
| Q47269921 | Saturation Mutagenesis by Efficient Free-Energy Calculation |
| Q43166561 | Simulating protein folding initiation sites using an alpha-carbon-only knowledge-based force field |
| Q64032850 | Structural Aspects of the O-glycosylation Linkage in Glycopeptides via MD Simulations and Comparison with NMR Experiments. |
| Q35121898 | Structural characterization of two metastable ATP-bound states of P-glycoprotein |
| Q34979345 | Structural similarities and differences between amyloidogenic and non-amyloidogenic islet amyloid polypeptide (IAPP) sequences and implications for the dual physiological and pathological activities of these peptides |
| Q34267070 | Structural transitions in neutral and charged proteins in vacuo |
| Q80961381 | Structure and dynamics of two beta-peptides in solution from molecular dynamics simulations validated against experiment |
| Q51887072 | Structure determination of a flexible cyclic peptide based on NMR and MD simulation 3J-coupling. |
| Q33407863 | Studying the unfolding process of protein G and protein L under physical property space |
| Q41933651 | Temperature and urea induced denaturation of the TRP-cage mini protein TC5b: A simulation study consistent with experimental observations |
| Q30395448 | The Art of Compiling Protein Binding Site Ensembles |
| Q64058553 | The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR |
| Q41781909 | The effect of C-terminal helix on the stability of FF domain studied by molecular dynamics simulation |
| Q34037348 | The ensemble folding kinetics of protein G from an all-atom Monte Carlo simulation |
| Q33749942 | The twists and turns of beta-peptides |
| Q78414302 | Theoretical study of sheets formed by beta-peptides |
| Q35095854 | Thermodynamic stability of beta-peptide helices and the role of cyclic residues |
| Q35930001 | Top-down free-energy minimization on protein potential energy landscapes |
| Q41902016 | Towards automated binding affinity prediction using an iterative linear interaction energy approach |
| Q40278281 | Ultrafast conformational dynamics in cyclic azobenzene peptides of increased flexibility. |
| Q34989923 | Unfolded state of peptides |
| Q30986204 | Validation of the 53A6 GROMOS force field |
| Q62516585 | Validation of the GROMOS 54A7 Force Field Regarding Mixedα/β-Peptide Molecules |
Search more.