ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods
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Published By American Chemical Society

0841235902, 0841216959

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A Method of Hybrid Quantum-Classical Calculations for Large Organometallic-Metallobiochemical Systems

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch005 ◽

1998 ◽

pp. 66-91 ◽

Cited By ~ 3

Author(s):

Isaac B. Bersuker ◽

Max K. Leong ◽

James E. Boggs ◽

Robert S. Pearlman

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A Combined Car-Parrinello Quantum Mechanical-Molecular Mechanical Implementation for Ab Initio Molecular Dynamics Simulations of Extended Systems

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch008 ◽

1998 ◽

pp. 128-147 ◽

Cited By ~ 8

Author(s):

Tom K. Woo ◽

Peter M. Margl ◽

Liqun Deng ◽

Tom Ziegler

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Quantum Mechanical ◽

Extended Systems ◽

Dynamics Simulations

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Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch007 ◽

1998 ◽

pp. 106-127 ◽

Cited By ~ 11

Author(s):

José C. Corchado ◽

Donald G. Truhlar

Keyword(s):

Electronic Structure ◽

Quantum Mechanics ◽

Potential Energy ◽

Electronic Structure Calculations ◽

Energy Functions ◽

Potential Energy Functions ◽

Structure Calculations

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Preface

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.pr001 ◽

1998 ◽

pp. ix-x

Author(s):

Jiali Gao ◽

MARK A. THOMPSON

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Quantum Mechanical-Molecular Mechanical Coupled Potentials

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch001 ◽

1998 ◽

pp. 2-15 ◽

Cited By ~ 14

Author(s):

Kenneth M. Merz

Keyword(s):

Quantum Mechanical

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Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents: An Overview

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch011 ◽

1998 ◽

pp. 172-187

Author(s):

Hyung J. Kim ◽

Badry D. Bursulaya ◽

Jonggu Jeon ◽

Dominic A. Zichi

Keyword(s):

Electronic Structure ◽

Molecular Mechanics ◽

Polar Solvents ◽

Structure Variation ◽

Quantum Electronic

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Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch010 ◽

1998 ◽

pp. 159-169 ◽

Cited By ~ 1

Author(s):

Dongqing Wei ◽

Dennis R. Salahub

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Dynamics Simulations

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The Molecular Mechanics Valence Bond Method

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch009 ◽

1998 ◽

pp. 148-158 ◽

Cited By ~ 4

Author(s):

Michael J. Bearpark ◽

Barry R. Smith ◽

Fernando Bernardi ◽

Massimo Olivucci ◽

Michael A. Robb

Keyword(s):

Molecular Mechanics ◽

Valence Bond ◽

Bond Method

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Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Study

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch017 ◽

1998 ◽

pp. 264-274 ◽

Cited By ~ 3

Author(s):

Ursula Röthlisberger

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Site ◽

Carbonic Anhydrase Ii ◽

Test Case ◽

Human Carbonic Anhydrase ◽

Dynamics Simulations

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On the Treatment of Link Atoms in Hybrid Methods

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch004 ◽

1998 ◽

pp. 50-65 ◽

Cited By ~ 40

Author(s):

Iris Antes ◽

Walter Thiel

Keyword(s):

Hybrid Methods

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ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical MethodsLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By American Chemical Society

A Method of Hybrid Quantum-Classical Calculations for Large Organometallic-Metallobiochemical Systems

A Combined Car-Parrinello Quantum Mechanical-Molecular Mechanical Implementation for Ab Initio Molecular Dynamics Simulations of Extended Systems

Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level

Preface

Quantum Mechanical-Molecular Mechanical Coupled Potentials

Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents: An Overview

Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations

The Molecular Mechanics Valence Bond Method

Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Study

On the Treatment of Link Atoms in Hybrid Methods

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods
Latest Publications