Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
about
Unfavorable Electrostatic and Steric Interactions in DNA Polymerase β E295K Mutant Interfere with the Enzyme’s PathwayDistinct energetics and closing pathways for DNA polymerase beta with 8-oxoG template and different incoming nucleotides.Estimating diffusivity along a reaction coordinate in the high friction limit: Insights on pulse times in laser-induced nucleation.How Accurate Are Transition States from Simulations of Enzymatic Reactions?Molecular dynamics-based approaches for enhanced sampling of long-time, large-scale conformational changes in biomolecules.Insertion of oxidized nucleotide triggers rapid DNA polymerase openingThermal nanostructure: an order parameter multiscale ensemble approachRevisiting and computing reaction coordinates with Directional Milestoning.Fidelity discrimination in DNA polymerase beta: differing closing profiles for a mismatched (G:A) versus matched (G:C) base pair.Decomposition of energy and free energy changes by following the flow of work along reaction path.Nucleation in a Potts lattice gas model of crystallization from solution.Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways.Nucleation and growth of 2D covalent organic frameworks: polymerization and crystallization of COF monomers.Obtaining reaction coordinates by likelihood maximization.Simultaneous estimation of free energies and rates using forward flux sampling and mean first passage times.An efficient umbrella potential for the accurate calculation of free energies by molecular simulation.Extensions to the likelihood maximization approach for finding reaction coordinates.Exploring reaction pathways with transition path and umbrella sampling: application to methyl maltoside.
P2860
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P2860
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
description
2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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name
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
@en
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
@nl
type
label
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
@en
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
@nl
prefLabel
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
@en
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
@nl
P2860
P356
P1476
Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"
@en
P2093
Ravi Radhakrishnan
Tamar Schlick
P2860
P304
P356
10.1063/1.1766014
P407
P577
2004-08-01T00:00:00Z