Annual Reports in Computational Chemistry
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Preface

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02017-2 ◽

2006 ◽

pp. xi

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Subject Index

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02018-4 ◽

2006 ◽

pp. 325-334

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Chapter 7 Variable Selection QSAR Modeling, Model Validation, and Virtual Screening

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02007-x ◽

2006 ◽

pp. 113-126 ◽

Cited By ~ 12

Author(s):

Alexander Tropsha

Keyword(s):

Virtual Screening ◽

Variable Selection ◽

Model Validation ◽

Qsar Modeling

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Chapter 5 Simulations of Temperature and Pressure Unfolding of Peptides and Proteins with Replica Exchange Molecular Dynamics

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02005-6 ◽

2006 ◽

pp. 83-95 ◽

Cited By ~ 35

Author(s):

Angel E. Garcia ◽

Henry Herce ◽

Dietmar Paschek

Keyword(s):

Molecular Dynamics ◽

Replica Exchange ◽

Replica Exchange Molecular Dynamics ◽

Temperature And Pressure

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Chapter 15 Structure-Based Design of New Antibacterial Agents

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02015-9 ◽

2006 ◽

pp. 279-295 ◽

Cited By ~ 3

Author(s):

Haihong Ni ◽

John Wendoloski

Keyword(s):

Antibacterial Agents

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Chapter 3 Hybrid Methods: ONIOM(QM:MM) and QM/MM

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02003-2 ◽

2006 ◽

pp. 35-51 ◽

Cited By ~ 124

Author(s):

Thom Vreven ◽

Keiji Morokuma

Keyword(s):

Hybrid Methods

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Chapter 1 Real-World Kinetics via Simulations

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02001-9 ◽

2006 ◽

pp. 3-16 ◽

Cited By ~ 1

Author(s):

F.A. Houle ◽

W.D. Hinsberg

Keyword(s):

Real World

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Chapter 6 Hybrid Explicit/Implicit Solvation Methods

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02006-8 ◽

2006 ◽

pp. 97-109 ◽

Cited By ~ 21

Author(s):

Asim Okur ◽

Carlos Simmerling

Keyword(s):

Implicit Solvation

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Chapter 14 Solvent Effects on Organic Reactions from QM/MM Simulations

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02014-7 ◽

2006 ◽

pp. 263-278 ◽

Cited By ~ 9

Author(s):

Orlando Acevedo ◽

William L. Jorgensen

Keyword(s):

Solvent Effects ◽

Organic Reactions

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Chapter 16 Recent Evaluations of High Throughput Docking Methods for Pharmaceutical Lead Finding – Consensus and Caveats

Annual Reports in Computational Chemistry ◽

10.1016/s1574-1400(06)02016-0 ◽

2006 ◽

pp. 297-323 ◽

Cited By ~ 5

Author(s):

Wendy D. Cornell

Keyword(s):

High Throughput ◽

Lead Finding

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