QM/MM based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation

C.R. Vosmeer; A.S. Rustenburg; J.E. Rice; H.W. Horn; W.C. Swope; D.P. Geerke

doi:10.1021/ct300085z

QM/MM based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation

C.R. Vosmeer
, A.S. Rustenburg
, J.E. Rice
, H.W. Horn
, W.C. Swope
, D.P. Geerke

AIMMS

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results. However, the use of gas-phase estimates of atomic polarizabilities α

Original language	English
Pages (from-to)	3839-3853
Journal	Journal of Chemical Theory and Computation
Volume	8
Issue number	10
Early online date	27 Apr 2012
DOIs	https://doi.org/10.1021/ct300085z
Publication status	Published - 2012

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This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

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10.1021/ct300085z

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title = "QM/MM based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation",

abstract = "Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results. However, the use of gas-phase estimates of atomic polarizabilities α",

author = "C.R. Vosmeer and A.S. Rustenburg and J.E. Rice and H.W. Horn and W.C. Swope and D.P. Geerke",

year = "2012",

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AU - Vosmeer, C.R.

AU - Rustenburg, A.S.

AU - Rice, J.E.

AU - Horn, H.W.

AU - Swope, W.C.

AU - Geerke, D.P.

PY - 2012

Y1 - 2012

N2 - Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results. However, the use of gas-phase estimates of atomic polarizabilities α

AB - Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results. However, the use of gas-phase estimates of atomic polarizabilities α

U2 - 10.1021/ct300085z

DO - 10.1021/ct300085z

M3 - Article

SN - 1549-9618

VL - 8

SP - 3839

EP - 3853

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 10

ER -

QM/MM based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation

Abstract

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