A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.
about
Biomolecular electrostatics and solvation: a computational perspectiveAnalysis of fast boundary-integral approximations for modeling electrostatic contributions of molecular bindingSimulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.Evaluating the strength of salt bridges: a comparison of current biomolecular force fields.Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theoryMultibody effects in ion binding and selectivityIon selectivity in channels and transportersHigh-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMDA combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.Probing the thermodynamics of competitive ion binding using minimum energy structures.Ab initio molecular dynamics calculations of ion hydration free energies.Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential.Hydration number, topological control, and ion selectivity.Classical electrostatics for biomolecular simulations.Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applicationsOn the utilization of energy minimization to the study of ion selectivity.Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics.Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study.Hydration structure of salt solutions from ab initio molecular dynamics.Large polarization but small electron transfer for water around Al(3+) in a highly hydrated crystal.The role of solvation in the binding selectivity of the L-type calcium channel.The hydration structure of carbon monoxide by ab initio methods.The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties.Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations.Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach.Thermodynamically dominant hydration structures of aqueous ionsComputational modeling of ion transport through nanopores
P2860
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P2860
A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.
description
2007 nî lūn-bûn
@nan
2007 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
A theoretical study of aqueous ...... able, and fixed-charge models.
@ast
A theoretical study of aqueous ...... able, and fixed-charge models.
@en
type
label
A theoretical study of aqueous ...... able, and fixed-charge models.
@ast
A theoretical study of aqueous ...... able, and fixed-charge models.
@en
prefLabel
A theoretical study of aqueous ...... able, and fixed-charge models.
@ast
A theoretical study of aqueous ...... able, and fixed-charge models.
@en
P2093
P2860
P356
P1476
A theoretical study of aqueous ...... able, and fixed-charge models.
@en
P2093
Benoît Roux
Edward Harder
Guillaume Lamoureux
Sameer Varma
Susan B Rempe
Troy W Whitfield
P2860
P304
P356
10.1021/CT700172B
P577
2007-01-01T00:00:00Z