Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design
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Published By Springer Netherlands

9781402053719, 9781402053726

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Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_5 ◽

2007 ◽

pp. 275-304

Author(s):

Adrian J. Mulholland ◽

Ian M. Grant

Keyword(s):

Enzyme Mechanism ◽

Computational Enzymology

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Hohenberg-Kohn-Sham Density Functional Theory

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_2 ◽

2007 ◽

pp. 153-201 ◽

Cited By ~ 1

Author(s):

Tomasz A. Wesołowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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Theory of Intermolecular Forces: an Introductory Account

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_1 ◽

2007 ◽

pp. 1-152 ◽

Cited By ~ 6

Author(s):

Robert Moszynski

Keyword(s):

Intermolecular Forces

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Computational Determination of the Relative Free Energy of Binding – Application to Alanine Scanning Mutagenesis

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_6 ◽

2007 ◽

pp. 305-339 ◽

Cited By ~ 5

Author(s):

Irina S. Moreira ◽

Pedro A. Fernandes ◽

Maria J. Ramos

Keyword(s):

Free Energy ◽

Alanine Scanning Mutagenesis ◽

Alanine Scanning ◽

Relative Free Energy ◽

Free Energy Of Binding

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Selected Microscopic and Mezoscopic Modelling Tools and Models – an Overview

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_3 ◽

2007 ◽

pp. 203-223 ◽

Cited By ~ 1

Author(s):

Magdalena Gruziel ◽

Piotr Kmieć ◽

Joanna Trylska ◽

Bogdan Lesyng

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From Inhibitors of Lap to Inhibitors of Pal

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_8 ◽

2007 ◽

pp. 365-398

Author(s):

Łukasz Berlicki ◽

Jolanta Grembecka ◽

Edyta Dyguda-Kazimierowicz ◽

PaweŁ Kafarski ◽

W. Andrzej Sokalski

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Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_14 ◽

2007 ◽

pp. 505-532

Author(s):

Jian-Ge Zhou ◽

Frank Hagelberg

Keyword(s):

Electronic Properties ◽

Silicon Surfaces ◽

Organic Species ◽

Fragmentation Dynamics

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The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_13 ◽

2007 ◽

pp. 487-504 ◽

Cited By ~ 1

Author(s):

Peter Politzer ◽

Jane S. Murray ◽

Pat Lane ◽

Monica C. Concha

Keyword(s):

Electronic Effects ◽

Nitrogen Model ◽

Boron Nitrogen

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Modeling Chemical Reactions with First-Principle Molecular Dynamics

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_4 ◽

2007 ◽

pp. 225-274

Author(s):

Artur Michalak ◽

Tom Ziegler

Keyword(s):

Molecular Dynamics ◽

Chemical Reactions ◽

First Principle

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Theoretical Studies of the Transition States Along the Reaction Coordinates of [NIFE] Hydrogenase

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design ◽

10.1007/1-4020-5372-x_9 ◽

2007 ◽

pp. 399-432

Author(s):

Hiroshi Nakano ◽

Szarek PaweŁ ◽

Kentaro Doi ◽

Akitomo Tachibana

Keyword(s):

Transition States ◽

Theoretical Studies ◽

Reaction Coordinates

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Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and DesignLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Netherlands

Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling

Hohenberg-Kohn-Sham Density Functional Theory

Theory of Intermolecular Forces: an Introductory Account

Computational Determination of the Relative Free Energy of Binding – Application to Alanine Scanning Mutagenesis

Selected Microscopic and Mezoscopic Modelling Tools and Models – an Overview

From Inhibitors of Lap to Inhibitors of Pal

Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces

The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects

Modeling Chemical Reactions with First-Principle Molecular Dynamics

Theoretical Studies of the Transition States Along the Reaction Coordinates of [NIFE] Hydrogenase

Challenges and Advances in Computational Chemistry and Physics - Molecular Materials with Specific Interactions – Modeling and Design
Latest Publications