scholarly article | Q13442814 |
P50 | author | Giovanni Bussi | Q38318410 |
Alessandro Barducci | Q45938114 | ||
Michele Parrinello | Q479473 | ||
P433 | issue | 2 | |
P407 | language of work or name | English | Q1860 |
P577 | publication date | 2008-01-18 | |
P1433 | published in | Physical Review Letters | Q2018386 |
P1476 | title | Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method | |
P478 | volume | 100 |
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Q90391732 | Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins |
Q60952047 | Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase |
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Q91968060 | Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water |
Q48048546 | ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions |
Q44117527 | Reconstructing the free-energy landscape of Met-enkephalin using dihedral principal component analysis and well-tempered metadynamics |
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Q48046709 | Regulation and Plasticity of Catalysis in Enzymes: Insights from Analysis of Mechanochemical Coupling in Myosin. |
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Q38273116 | Role of Electroosmosis in the Permeation of Neutral Molecules: CymA and Cyclodextrin as an Example |
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Q41898399 | Role of the protein in the DNA sequence specificity of the cleavage site stabilized by the camptothecin topoisomerase IB inhibitor: a metadynamics study. |
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Q35749668 | Sampling protein motion and solvent effect during ligand binding |
Q44355977 | Sampling the structure of calcium carbonate nanoparticles with metadynamics |
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Q28546876 | Secondary Structure of Rat and Human Amylin across Force Fields |
Q47725009 | Self-consistent calculation of protein folding pathways |
Q60488223 | Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction |
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Q51612601 | Simple and effective application of the Wang-Landau method for multicanonical molecular dynamics simulation |
Q33660041 | Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics |
Q89736005 | Simulation of Calcium Phosphate Prenucleation Clusters in Aqueous Solution: Association beyond Ion Pairing |
Q52324930 | Simultaneous Determination of Protein Structure and Dynamics Using Cryo-Electron Microscopy |
Q45957121 | Simultaneous escaping of explicit and hidden free energy barriers: application of the orthogonal space random walk strategy in generalized ensemble based conformational sampling. |
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Q46557517 | Single-sweep methods for free energy calculations |
Q92132423 | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer |
Q56940528 | Solid-liquid interface free energy through metadynamics simulations |
Q47599911 | Some connections between importance sampling and enhanced sampling methods in molecular dynamics. |
Q37632922 | Some ligands enhance the efflux of other ligands by the Escherichia coli multidrug pump AcrB. |
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Q36710407 | Spectral gap optimization of order parameters for sampling complex molecular systems |
Q46623101 | Stacking disorder in ice I. |
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Q50096197 | Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces |
Q38681625 | String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems |
Q50931767 | Structural Behavior of the Peptaibol Harzianin HK VI in a DMPC Bilayer: Insights from MD Simulations. |
Q47754291 | Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations |
Q96946563 | Structural basis of CXC chemokine receptor 2 activation and signalling |
Q41894087 | Structural effects of methionine oxidation on isolated subdomains of human fibrin D and αC regions |
Q35228394 | Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2. |
Q52607744 | Structure and Dynamics of DNA and RNA Double Helices Obtained from the CCG and GGC Trinucleotide Repeats. |
Q44873785 | Structure and Dynamics of DNA and RNA Double Helices of CAG and GAC Trinucleotide Repeats |
Q51143652 | Structure and Li+ ion transport in a mixed carbonate/LiPF6 electrolyte near graphite electrode surfaces: a molecular dynamics study. |
Q98564759 | Structure and dynamics of the active Gs-coupled human secretin receptor |
Q50959391 | Structure and mechanism of maximum stability of isolated alpha-helical protein domains at a critical length scale |
Q50641788 | Supporting the Identification of Novel Fragment-Based Positive Allosteric Modulators Using a Supervised Molecular Dynamics Approach: A Retrospective Analysis Considering the Human A2A Adenosine Receptor as a Key Example |
Q92854572 | Synergistic Approach of Ultrafast Spectroscopy and Molecular Simulations in the Characterization of Intramolecular Charge Transfer in Push-Pull Molecules |
Q34547230 | Synthetic Studies of Neoclerodane Diterpenes from Salvia divinorum: Identification of a Potent and Centrally Acting μ Opioid Analgesic with Reduced Abuse Liability. |
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Q90245783 | T-Cell Receptor Variable β Domains Rigidify During Affinity Maturation |
Q90051401 | TDP-43 α-helical structure tunes liquid-liquid phase separation and function |
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Q40960149 | The Conformation of Interfacially Adsorbed Ranaspumin-2 Is an Arrested State on the Unfolding Pathway |
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Q37438825 | The hydrolysis activity of adenosine triphosphate in myosin: a theoretical analysis of anomeric effects and the nature of the transition state |
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Q40176435 | The structural impact of DNA mismatches |
Q41353268 | Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations |
Q48031360 | Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. |
Q28551159 | Towards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational Dynamics |
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Q91707981 | Transitions of CDR-L3 Loop Canonical Cluster Conformations on the Micro-to-Millisecond Timescale |
Q38207562 | Tricks of light on helices: transformation of helical polymers by photoirradiation |
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Q38520438 | Type II kinase inhibitors show an unexpected inhibition mode against Parkinson's disease-linked LRRK2 mutant G2019S. |
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Q38959329 | Understanding in-line probing experiments by modeling cleavage of nonreactive RNA nucleotides |
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Q38685898 | Using the multi-objective optimization replica exchange Monte Carlo enhanced sampling method for protein-small molecule docking |
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