Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution.

Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution.

Item
http://www.wikidata.org/entity/Q39659294
CHARMM: the biomolecular simulation programIntroducing sampling entropy in repository based adaptive umbrella sampling.Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations.Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis.Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K.Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysisDetermination of free energy profiles by repository based adaptive umbrella sampling: bridging nonequilibrium and quasiequilibrium simulationsCritical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase.Probing the origin of structural stability of single and double stapled p53 peptide analogs bound to MDM2.Multidimensional free energy volumes offer unique insights into reaction mechanisms, molecular conformation and association.Adaptive-numerical-bias metadynamics.
P2860

Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution.

Item
http://www.wikidata.org/entity/Q39659294
description
2003 nî lūn-bûn
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2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
2003年论文
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2003年论文
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name
Implementation of an adaptive ...... hemical reactions in solution.
@en
Implementation of an adaptive ...... hemical reactions in solution.
@nl
type
label
Implementation of an adaptive ...... hemical reactions in solution.
@en
Implementation of an adaptive ...... hemical reactions in solution.
@nl
prefLabel
Implementation of an adaptive ...... hemical reactions in solution.
@en
Implementation of an adaptive ...... hemical reactions in solution.
@nl
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
Implementation of an adaptive ...... hemical reactions in solution.
@en
P2093
P304
P31
P356
P433
P478
P50
P577
P5875
P698