Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
about
Lesion processing by a repair enzyme is severely curtailed by residues needed to prevent aberrant activity on undamaged DNAPrinciples of conduction and hydrophobic gating in K+ channelsA C-terminally amidated analogue of ShK is a potent and selective blocker of the voltage-gated potassium channel Kv1.3Improved side-chain torsion potentials for the Amber ff99SB protein force fieldStructure and function of an irreversible agonist-β(2) adrenoceptor complexRevisiting hydrophobic mismatch with free energy simulation studies of transmembrane helix tilt and rotationCHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fieldsIdentification of two distinct inactive conformations of the beta2-adrenergic receptor reconciles structural and biochemical observationsBalancing solvation and intramolecular interactions: toward a consistent generalized Born force fieldMg2+-sensing mechanism of Mg2+ transporter MgtE probed by molecular dynamics studyCHARMM: the biomolecular simulation programComputational studies of marine toxins targeting ion channelsSynergistic applications of MD and NMR for the study of biological systemsStructural analysis of a peptide fragment of transmembrane transporter protein bilitranslocaseIntrinsic Localized Modes in ProteinsDynamics of Bcl-xL in water and membrane: molecular simulationsMechanism of eIF6 release from the nascent 60S ribosomal subunit.Two distinct states of the HAMP domain from sensory rhodopsin transducer observed in unbiased molecular dynamics simulationsDynamic Motion and Communication in the Streptococcal C1 Phage Lysin, PlyCIon concentration-dependent ion conduction mechanism of a voltage-sensitive potassium channelThermal unfolding pathway of PHD2 catalytic domain in three different PHD2 species: computational approachesCanine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and TreatmentDynamic Modelling Reveals 'Hotspots' on the Pathway to Enzyme-Substrate Complex Formation.Distinct Roles of Histone H3 and H2A Tails in Nucleosome Stability.The Internal Dynamics of Fibrinogen and Its Implications for Coagulation and AdsorptionIon Concentration- and Voltage-Dependent Push and Pull Mechanisms of Potassium Channel Ion ConductionEvolutionary Dynamics of the Cellulose Synthase Gene Superfamily in GrassesComplete mapping of substrate translocation highlights the role of LeuT N-terminal segment in regulating transport cycleIntegrating multi-scale data on homologous recombination into a new recognition mechanism based on simulations of the RecA-ssDNA/dsDNA structureExploring volatile general anesthetic binding to a closed membrane-bound bacterial voltage-gated sodium channel via computationSteered molecular dynamics simulations of a type IV pilus probe initial stages of a force-induced conformational transitionSubstrate-bound outward-open state of the betaine transporter BetP provides insights into Na+ coupling.Force-induced unfolding simulations of the human Notch1 negative regulatory region: possible roles of the heterodimerization domain in mechanosensingThe p7 protein of hepatitis C virus forms structurally plastic, minimalist ion channelsMolecular dynamics simulations reveal proton transfer pathways in cytochrome C-dependent nitric oxide reductaseStructural and dynamic requirements for optimal activity of the essential bacterial enzyme dihydrodipicolinate synthaseCyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site.Unveiling the Mechanism of Arginine Transport through AdiC with Molecular Dynamics Simulations: The Guiding Role of Aromatic Residues"Fluctuograms" reveal the intermittent intra-protein communication in subtilisin Carlsberg and correlate mechanical coupling with co-evolutionThe pathway of ligand entry from the membrane bilayer to a lipid G protein-coupled receptor.
P2860
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P2860
Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
description
2004 nî lūn-bûn
@nan
2004 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Extending the treatment of bac ...... molecular dynamics simulations
@ast
Extending the treatment of bac ...... molecular dynamics simulations
@en
type
label
Extending the treatment of bac ...... molecular dynamics simulations
@ast
Extending the treatment of bac ...... molecular dynamics simulations
@en
prefLabel
Extending the treatment of bac ...... molecular dynamics simulations
@ast
Extending the treatment of bac ...... molecular dynamics simulations
@en
P2093
P3181
P356
P1476
Extending the treatment of bac ...... molecular dynamics simulations
@en
P2093
Brooks CL 3rd
Mackerell AD Jr
P304
P3181
P356
10.1002/JCC.20065
P407
P577
2004-08-01T00:00:00Z