Search Results - "Mullinax, J. W"

Recovering physical potentials from a model protein databank by Mullinax, J. W., Noid, W. G., Scheraga, Harold A.

“…Knowledge-based approaches frequently employ empirical relations to determine effective potentials for coarse-grained protein models directly from protein…”
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A Generalized-Yvon−Born−Green Theory for Determining Coarse-Grained Interaction Potentials by Mullinax, J. W, Noid, W. G

“…The present work introduces a generalized-Yvon−Born−Green (YBG) theory for calculating coarse-grained (CG) force fields directly from structure ensembles. The…”
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Generalized Yvon-Born-Green theory for molecular systems by Mullinax, J W, Noid, W G

“…We employ a basis set representation for classical force fields to derive an original system of exact integral equations relating each mode in the force field…”
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Reference state for the generalized Yvon-Born-Green theory: application for coarse-grained model of hydrophobic hydration by Mullinax, J W, Noid, W G

“…Coarse-grained (CG) models provide a computationally efficient means for investigating phenomena that remain beyond the scope of atomically detailed models…”
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