Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
about
Anisotropic solvent model of the lipid bilayer. 1. Parameterization of long-range electrostatics and first solvation shell effectsBalancing solvation and intramolecular interactions: toward a consistent generalized Born force fieldThe Clusters-in-a-Liquid Approach for Solvation: New Insights from the Conformer Specific Gas Phase Spectroscopy and Vibrational Optical Activity SpectroscopyMolecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithmsBiomolecular electrostatics and solvation: a computational perspectiveGuanidinoneomycin B Recognition of an HIV-1 RNA Helix3'-axial CH2 OH substitution on glucopyranose does not increase glycogen phosphorylase inhibitory potency. QM/MM-PBSA calculations suggest whyThe Amber biomolecular simulation programsEvaluation of a fast implicit solvent model for molecular dynamics simulationsEffective Born radii in the generalized Born approximation: the importance of being perfectProtein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationA generalized Poisson and Poisson-Boltzmann solver for electrostatic environmentsStructural adaptations of proteins to different biological membranes.Molecular dynamics simulations of a highly charged peptide from an SH3 domain: possible sequence-function relationship.Exploratory studies of ab initio protein structure prediction: multiple copy simulated annealing, AMBER energy functions, and a generalized born/solvent accessibility solvation model.Statistical potentials for fold assessment.Proton binding to proteins: a free-energy component analysis using a dielectric continuum model.Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations.Metal Ion Modeling Using Classical MechanicsImplicit modeling of nonpolar solvation for simulating protein folding and conformational transitions.Solvent dramatically affects protein structure refinement.Heat conductivity of DNA double helixAnalysis of fast boundary-integral approximations for modeling electrostatic contributions of molecular bindingProtein adsorption in three dimensionsInterfacial energetics of globular-blood protein adsorption to a hydrophobic interface from aqueous-buffer solutionComputational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models.Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.Efficient electrostatic solvation model for protein-fragment docking.Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(VI) complexes in solution.Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules.Electrostatics of charged dielectric spheres with application to biological systems.Rigorous treatment of electrostatics for spatially varying dielectrics based on energy minimization.Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory.Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. II. Implementation and applications.Theoretical and experimental studies of the isomeric protonation in solution for a prototype aliphatic ring containing two nitrogensThe Simbios National Center: Systems Biology in Motion.Electrostatic solvation energy for two oppositely charged ions in a solvated protein system: salt bridges can stabilize proteins.Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chainsFirst-principle studies of intermolecular and intramolecular catalysis of protonated cocaine.
P2860
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P2860
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
description
1999 nî lūn-bûn
@nan
1999 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
1999 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
1999年の論文
@ja
1999年論文
@yue
1999年論文
@zh-hant
1999年論文
@zh-hk
1999年論文
@zh-mo
1999年論文
@zh-tw
1999年论文
@wuu
name
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@ast
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@en
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@nl
type
label
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@ast
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@en
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@nl
prefLabel
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@ast
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@en
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@nl
P356
P1433
P1476
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
@en
P2093
Christopher J. Cramer
P304
P356
10.1021/CR960149M
P577
1999-08-01T00:00:00Z