Paramfit: automated optimization of force field parameters for molecular dynamics simulations.
about
Predictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsMetal Ion Modeling Using Classical MechanicsInteraction of osmium(ii) redox probes with DNA: insights from theory.Structure-inspired design of β-arrestin-biased ligands for aminergic GPCRs.POVME 3.0: Software for Mapping Binding Pocket Flexibility.Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics.Force Field Parametrization of Metal Ions from Statistical Learning Techniques.Non-conformal coarse-grained potentials for water.Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site.Partial hessian fitting for determining force constant parameters in molecular mechanics.Developing accurate molecular mechanics force fields for conjugated molecular systems.
P2860
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P2860
Paramfit: automated optimization of force field parameters for molecular dynamics simulations.
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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2014年学术文章
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2014年学术文章
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name
Paramfit: automated optimizati ...... olecular dynamics simulations.
@en
Paramfit: automated optimizati ...... olecular dynamics simulations.
@nl
type
label
Paramfit: automated optimizati ...... olecular dynamics simulations.
@en
Paramfit: automated optimizati ...... olecular dynamics simulations.
@nl
prefLabel
Paramfit: automated optimizati ...... olecular dynamics simulations.
@en
Paramfit: automated optimizati ...... olecular dynamics simulations.
@nl
P2860
P356
P1476
Paramfit: automated optimizati ...... olecular dynamics simulations.
@en
P2093
Robin M Betz
Ross C Walker
P2860
P356
10.1002/JCC.23775
P577
2014-11-21T00:00:00Z