Accelerating ab initio QM/MM computations using a Supercharger QM module

被引：0

作者：

Naidoo, Kevin J.

Fernandes, Kyle

Renison, Alicia

机构：

[1] Univ Cape Town, Dept Chem, ZA-7925 Cape Town, South Africa

[2] Univ Cape Town, Sci Comp Res Unit, ZA-7925 Cape Town, South Africa

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2013年 / 246卷

关键词：

FREE-ENERGY VOLUMES; ASSOCIATION;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

177-COMP

引用

页数：1

共 6 条

[1] Ring Puckering: A Metric for Evaluating the Accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB Carbohydrate QM/MM Simulations [J].

Barnett, Christopher B. ;

Naidoo, Kevin J. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (51) :17142-17154

[2] Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering [J].

Barnett, Christopher B. ;

Naidoo, Kevin J. .

MOLECULAR PHYSICS, 2009, 107 (8-12) :1243-1250

[3] Hydration-Determined Orientational Preferences in Aromatic Association from Benzene Dimer Free Energy Volumes [J].

Gamieldien, M. Riedaa ;

Struempfer, Johan ;

Naidoo, Kevin J. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 116 (01) :324-331

[4] Multidimensional free energy volumes offer unique insights into reaction mechanisms, molecular conformation and association [J].

Naidoo, Kevin J. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (25) :9026-9036

[5] Computing Free Energy Hypersurfaces for Anisotropic Intermolecular Associations [J].

Struempfer, Johan ;

Naidoo, Kevin J. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (02) :308-316

[6] Acceleration of the GAMESS-UK Electronic Structure Package on Graphical Processing Units [J].

Wilkinson, Karl A. ;

Sherwood, Paul ;

Guest, Martyn F. ;

Naidoo, Kevin J. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (10) :2313-2318

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