Studying the affinity and kinetics of molecular association with molecular-dynamics simulation

Yingkai Zhang, J. Andrew McCammon

Research output: Contribution to journalArticle

Abstract

An approach to studying the affinity and kinetics of molecular association with molecular-dynamics simulation is presented. The theoretical derivation is based on the survival function of the associated complex, and it emphasizes the nearest-neighbor distribution function. The simulation of methane association in a box of water demonstrated the applicability of the brute-force approach for studying the fast binding-unbinding processes.

Original languageEnglish (US)
Pages (from-to)1821-1827
Number of pages7
JournalJournal of Chemical Physics
Volume118
Issue number4
DOIs
StatePublished - Jan 22 2003

Fingerprint

affinity
Molecular dynamics
Association reactions
molecular dynamics
Kinetics
Methane
Computer simulation
kinetics
Distribution functions
boxes
methane
derivation
simulation
distribution functions
Water
water

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Studying the affinity and kinetics of molecular association with molecular-dynamics simulation. / Zhang, Yingkai; McCammon, J. Andrew.

In: Journal of Chemical Physics, Vol. 118, No. 4, 22.01.2003, p. 1821-1827.

Research output: Contribution to journalArticle

@article{d20a8dcae0774519879f1befdab855c2,
title = "Studying the affinity and kinetics of molecular association with molecular-dynamics simulation",
abstract = "An approach to studying the affinity and kinetics of molecular association with molecular-dynamics simulation is presented. The theoretical derivation is based on the survival function of the associated complex, and it emphasizes the nearest-neighbor distribution function. The simulation of methane association in a box of water demonstrated the applicability of the brute-force approach for studying the fast binding-unbinding processes.",
author = "Yingkai Zhang and McCammon, {J. Andrew}",
year = "2003",
month = "1",
day = "22",
doi = "10.1063/1.1530162",
language = "English (US)",
volume = "118",
pages = "1821--1827",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "4",

}

TY - JOUR

T1 - Studying the affinity and kinetics of molecular association with molecular-dynamics simulation

AU - Zhang, Yingkai

AU - McCammon, J. Andrew

PY - 2003/1/22

Y1 - 2003/1/22

N2 - An approach to studying the affinity and kinetics of molecular association with molecular-dynamics simulation is presented. The theoretical derivation is based on the survival function of the associated complex, and it emphasizes the nearest-neighbor distribution function. The simulation of methane association in a box of water demonstrated the applicability of the brute-force approach for studying the fast binding-unbinding processes.

AB - An approach to studying the affinity and kinetics of molecular association with molecular-dynamics simulation is presented. The theoretical derivation is based on the survival function of the associated complex, and it emphasizes the nearest-neighbor distribution function. The simulation of methane association in a box of water demonstrated the applicability of the brute-force approach for studying the fast binding-unbinding processes.

UR - http://www.scopus.com/inward/record.url?scp=0037460241&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037460241&partnerID=8YFLogxK

U2 - 10.1063/1.1530162

DO - 10.1063/1.1530162

M3 - Article

AN - SCOPUS:0037460241

VL - 118

SP - 1821

EP - 1827

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

ER -