Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
about
Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithmsEmerging Computational Methods for the Rational Discovery of Allosteric Drugs.Computational methods in drug discovery.Understanding ligand-receptor non-covalent binding kinetics using molecular modeling.Mechanism of the Association Pathways for a Pair of Fast and Slow Binding Ligands of HIV-1 Protease.An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era.Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A ReviewFighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies.Graded activation and free energy landscapes of a muscarinic G-protein-coupled receptor.General trends of dihedral conformational transitions in a globular protein.CRISPR-Cas9 conformational activation as elucidated from enhanced molecular simulations.Capturing Invisible Motions in the Transition from Ground to Rare Excited States of T4 Lysozyme L99A.Spatial Heat Maps from Fast Information Matching of Fast and Slow Degrees of Freedom: Application to Molecular Dynamics Simulations.A Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein-Ligand Complexes.Mapping transiently formed and sparsely populated conformations on a complex energy landscape.Understanding the molecular basis of agonist/antagonist mechanism of human mu opioid receptor through gaussian accelerated molecular dynamics method.Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.Systematic Dissociation Pathway Searches Guided by Principal Component Modes.Structure and Dynamics of Cas9 HNH Domain Catalytic State.RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview.In silico studies of conformational dynamics of Mu opioid receptor performed using gaussian accelerated molecular dynamics.Gaussian Accelerated Molecular Dynamics in NAMD.Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations.Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools.Ligand Binding Pathways and Conformational Transitions of the HIV Protease.Protocols for Molecular Dynamics Simulations of RNA Nanostructures.A critical assessment of hidden markov model sub-optimal sampling strategies applied to the generation of peptide 3D models.A molecular dynamics simulation study decodes the Zika virus NS5 methyltransferase bound to SAH and RNA analogue.Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor.Atomic resolution mechanism of ligand binding to a solvent inaccessible cavity in T4 lysozyme.Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications.Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC BindingExperimental and computational evidence on conformational fluctuations as a source of catalytic defects in genetic diseasesSpecific Residue Interactions Regulate the Binding of Dengue Antigens to Broadly Neutralizing EDE Antibodies
P2860
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P2860
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
description
2015 nî lūn-bûn
@nan
2015 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2015 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
name
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@ast
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@en
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@nl
type
label
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@ast
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@en
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@nl
prefLabel
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@ast
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@en
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@nl
P2860
P3181
P356
P1476
Gaussian Accelerated Molecular ...... ng and Free Energy Calculation
@en
P2093
Victoria A Feher
P2860
P304
P3181
P356
10.1021/ACS.JCTC.5B00436
P577
2015-08-11T00:00:00Z