A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges

Richard A. Bryce; Robert Buesnel; Ian H. Hillier; Neil A. Burton

A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges

Richard A. Bryce, Robert Buesnel, Ian H. Hillier, Neil A. Burton

Research output: Contribution to journal › Article › peer-review

Abstract

A solvation model is described which utilises a hybrid quantum mechanical/molecular mechanical potential incorporating solvent polarization via a classical fluctuating charge method. The model is implemented within a molecular dynamics scheme which treats the fluctuating charges as dynamical variables and is validated using a number of dimers involving water. © 1997 Elsevier Science B.V.

Original language	English
Pages (from-to)	367-371
Number of pages	4
Journal	Chemical Physics Letters
Volume	279
Issue number	5-6
Publication status	Published - 21 Nov 1997

Cite this

@article{91671669ff634654b0dc7578038c8672,

title = "A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges",

abstract = "A solvation model is described which utilises a hybrid quantum mechanical/molecular mechanical potential incorporating solvent polarization via a classical fluctuating charge method. The model is implemented within a molecular dynamics scheme which treats the fluctuating charges as dynamical variables and is validated using a number of dimers involving water. {\textcopyright} 1997 Elsevier Science B.V.",

author = "Bryce, \{Richard A.\} and Robert Buesnel and Hillier, \{Ian H.\} and Burton, \{Neil A.\}",

year = "1997",

month = nov,

day = "21",

language = "English",

volume = "279",

pages = "367--371",

journal = "Chemical Physics Letters",

issn = "1873-4448",

publisher = "Elsevier BV",

number = "5-6",

}

TY - JOUR

T1 - A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges

AU - Bryce, Richard A.

AU - Buesnel, Robert

AU - Hillier, Ian H.

AU - Burton, Neil A.

PY - 1997/11/21

Y1 - 1997/11/21

N2 - A solvation model is described which utilises a hybrid quantum mechanical/molecular mechanical potential incorporating solvent polarization via a classical fluctuating charge method. The model is implemented within a molecular dynamics scheme which treats the fluctuating charges as dynamical variables and is validated using a number of dimers involving water. © 1997 Elsevier Science B.V.

AB - A solvation model is described which utilises a hybrid quantum mechanical/molecular mechanical potential incorporating solvent polarization via a classical fluctuating charge method. The model is implemented within a molecular dynamics scheme which treats the fluctuating charges as dynamical variables and is validated using a number of dimers involving water. © 1997 Elsevier Science B.V.

M3 - Article

SN - 1873-4448

VL - 279

SP - 367

EP - 371

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges

Abstract

Fingerprint

Cite this