Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.
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Monoamine transporters: insights from molecular dynamics simulationsToward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data ArchiveStructure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists.Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian ReweightingQwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts.A conserved leucine occupies the empty substrate site of LeuT in the Na(+)-free return state.Molecular modeling of the human P2Y14 receptor: A template for structure-based design of selective agonist ligands.Mechanism of lignin inhibition of enzymatic biomass deconstructionCyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site.Crystal structures reveal the molecular basis of ion translocation in sodium/proton antiportersElucidation of Lipid Binding Sites on Lung Surfactant Protein A Using X-ray Crystallography, Mutagenesis, and Molecular Dynamics SimulationsMembrane insertion of a Tc toxin in near-atomic detailA minimized human insulin-receptor-binding motif revealed in a Conus geographus venom insulinConstraint methods that accelerate free-energy simulations of biomoleculesBiomolecular interactions modulate macromolecular structure and dynamics in atomistic model of a bacterial cytoplasm.High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transductionSpatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variabilityNonlinear backbone torsional pair correlations in proteinsLoss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculationsInsertion of the Ca²⁺-independent phospholipase A₂ into a phospholipid bilayer via coarse-grained and atomistic molecular dynamics simulationsTurning defense into offense: defensin mimetics as novel antibiotics targeting lipid IIUncovering Molecular Bases Underlying Bone Morphogenetic Protein Receptor Inhibitor SelectivityMotion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics SimulationJump into a New Fold-A Homology Based Model for the ABCG2/BCRP Multidrug TransporterTowards Development of Small Molecule Lipid II Inhibitors as Novel AntibioticsStructure-activity exploration of a small-molecule Lipid II inhibitorMolecular dynamics study of enhanced Man5B enzymatic activityStructural study of the G57W mutant of human gamma-S-crystallin, associated with congenital cataractAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsMicroscopic insight into thermodynamics of conformational changes of SAP-SLAM complex in signal transduction cascade.Structural basis for nutrient acquisition by dominant members of the human gut microbiotaAn Atomistic View of Amyloidogenic Self-assembly: Structure and Dynamics of Heterogeneous Conformational States in the Pre-nucleation Phase.Structural and biophysical characterization of an epitope-specific engineered Fab fragment and complexation with membrane proteins: implications for co-crystallization.A structural mechanism for bacterial autotransporter glycosylation by a dodecameric heptosyltransferase familyConformational Transitions and Alternating-Access Mechanism in the Sarcoplasmic Reticulum Calcium Pump.CHARMM36 all-atom additive protein force field: validation based on comparison to NMR dataForce Field for Peptides and Proteins based on the Classical Drude OscillatorPredicting the side-chain dihedral angle distributions of nonpolar, aromatic, and polar amino acids using hard sphere models.CHARMM additive and polarizable force fields for biophysics and computer-aided drug designShock Wave-Induced Damage of a Protein by Void Collapse
P2860
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P2860
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Optimization of the additive C ...... χ(1) and χ(2) dihedral angles.
@ast
Optimization of the additive C ...... χ(1) and χ(2) dihedral angles.
@en
type
label
Optimization of the additive C ...... χ(1) and χ(2) dihedral angles.
@ast
Optimization of the additive C ...... χ(1) and χ(2) dihedral angles.
@en
prefLabel
Optimization of the additive C ...... χ(1) and χ(2) dihedral angles.
@ast
Optimization of the additive C ...... χ(1) and χ(2) dihedral angles.
@en
P2093
P2860
P356
P1476
Optimization of the additive C ...... χ(1) and χ(2) dihedral angles.
@en
P2093
Alexander D Mackerell
Jeetain Mittal
Jihyun Shim
Michael Feig
Pedro E M Lopes
P2860
P304
P356
10.1021/CT300400X
P577
2012-07-18T00:00:00Z