Molecular dynamics simulations at constant pressure and/or temperature
about
Predicting slow structural transitions in macromolecular systems: Conformational floodingThe free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsStructural and functional interactions between six-transmembrane μ-opioid receptors and β2-adrenoreceptors modulate opioid signalingDiamond stabilization of ice multilayers at human body temperatureEntrapment and Structure of an Extrahelical Guanine Attempting to Enter the Active Site of a Bacterial DNA Glycosylase, MutMThe Molecular Mechanism of Substrate Engagement and Immunosuppressant Inhibition of CalcineurinComputational fragment-based binding site identification by ligand competitive saturationMolecular Determinants Underlying Binding Specificities of the ABL Kinase Inhibitors: Combining Alanine Scanning of Binding Hot Spots with Network Analysis of Residue Interactions and CoevolutionEffect of Greenhouse Gases Dissolved in SeawaterBlinded predictions of distribution coefficients in the SAMPL5 challengeDevelopment of an improved four-site water model for biomolecular simulations: TIP4P-EwA reoptimization of the five-site water potential (TIP5P) for use with Ewald sumsAn Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation.Dynamical reweighting: improved estimates of dynamical properties from simulations at multiple temperatures.How does carbon nanoring deform to spiral induced by carbon nanotube?Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulationStructural and fluctuational difference between two ends of Aβ amyloid fibril: MD simulations predict only one end has open conformations.Structural heterogeneity of the μ-opioid receptor's conformational ensemble in the apo stateLimit of overheating and the threshold behavior in laser ablation.Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study.A black-box re-weighting analysis can correct flawed simulation dataEntropy of single-file water in (6,6) carbon nanotubesN-terminal strands of filamin Ig domains act as a conformational switch under biological forces.A didactic model of macromolecular crowding effects on protein foldingConformational space search of Neuromedin C using replica exchange molecular dynamics and molecular dynamics.A selectivity filter at the intracellular end of the acid-sensing ion channel pore.Physical mechanism for biopolymers to aggregate and maintain in non-equilibrium states.Finding transition states for crystalline solid-solid phase transformations.A simple molecular mechanics integrator in mixed rigid body and dihedral angle space.Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics.alpha-helix formation: discontinuous molecular dynamics on an intermediate-resolution protein model.Mechanical properties of carbon nanotube/polymer compositesMechanical metamaterials with negative compressibility transitions.Temperature and pressure denaturation of chignolin: folding and unfolding simulation by multibaric-multithermal molecular dynamics method.Molecular dynamics simulations of three protegrin-type antimicrobial peptides: interplay between charges at the termini, β-sheet structure and amphiphilic interactions.Relative free energy of binding between antimicrobial peptides and SDS or DPC micelles.Impact of sequence on the molecular assembly of short amyloid peptides.Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations.Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs).Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg(2+) ion models commonly used in biomolecular simulations.
P2860
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P2860
Molecular dynamics simulations at constant pressure and/or temperature
description
1980 nî lūn-bûn
@nan
1980年の論文
@ja
1980年学术文章
@wuu
1980年学术文章
@zh
1980年学术文章
@zh-cn
1980年学术文章
@zh-hans
1980年学术文章
@zh-my
1980年学术文章
@zh-sg
1980年學術文章
@yue
1980年學術文章
@zh-hant
name
Molecular dynamics simulations at constant pressure and/or temperature
@en
Molecular dynamics simulations at constant pressure and/or temperature
@nl
type
label
Molecular dynamics simulations at constant pressure and/or temperature
@en
Molecular dynamics simulations at constant pressure and/or temperature
@nl
prefLabel
Molecular dynamics simulations at constant pressure and/or temperature
@en
Molecular dynamics simulations at constant pressure and/or temperature
@nl
P356
P1476
Molecular dynamics simulations at constant pressure and/or temperature
@en
P304
P356
10.1063/1.439486
P407
P577
1980-02-15T00:00:00Z