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Entropic Path Sampling: Computational Protocol to Evaluate ..:

Zhi-Xin Qin (7900934) ; Matthew Tremblay (9303362) ; Xin Hong (95011).
https://figshare.com/articles/journal_contribution/Entropic_Path_Sampling_Computational_Protocol_to_Evaluate_Entropic_Profile_along_a_Reaction_Path/16900014. , 2021

Link: https://doi.org/10.1021/acs.jpclett.1c03116.s001

RT Journal
T1 <Title>Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_16900014&Exemplar=1&LAN=DE
				
A1 Zhi-Xin Qin (7900934)
A1 Matthew Tremblay (9303362)
A1 Xin Hong (95011)
A1 Zhongyue J. Yang (11437471)
YR 2021
K1 Biophysics
K1 Neuroscience
K1 Infectious Diseases
K1 Computational Biology
K1 Biological Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Physical Sciences not elsewhere classified
K1 Information Systems not elsewhere classified
K1 using cyclopentadiene dimerization
K1 potential energy drop
K1 free energy minimum
K1 flat energy region
K1 enhanced conformational flexibility
K1 cyclopentadiene dimerization involves
K1 approach product formation
K1 reacting species enter
K1 reacting species along
K1 entropic path sampling
K1 molecular dynamics trajectories
K1 involve entropic intermediates
K1 entropy maximum along
K1 computational protocol known
K1 reaction path based
K1 reacting species
K1 entropy maximum
K1 computational protocol
K1 reaction path
K1 entropic variation
K1 intermediates form
K1 dynamic intermediates
K1 ts pathway
K1 results show
K1 model reaction
K1 elongated lifetimes
JF https://figshare.com/articles/journal_contribution/Entropic_Path_Sampling_Computational_Protocol_to_Evaluate_Entropic_Profile_along_a_Reaction_Path/16900014
LK http://dx.doi.org/https://doi.org/10.1021/acs.jpclett.1c03116.s001
DO https://doi.org/10.1021/acs.jpclett.1c03116.s001
SF ELIB - SuUB Bremen

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