Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis
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Published By Springer Netherlands

9781402099557, 9781402099564

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Modeling Protonation Equilibria In Biological Macromolecules

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_10 ◽

2009 ◽

pp. 261-284 ◽

Cited By ~ 3

Author(s):

Jana Khandogin

Keyword(s):

Biological Macromolecules ◽

Protonation Equilibria

“Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB)

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_7 ◽

2009 ◽

pp. 173-196 ◽

Cited By ~ 6

Author(s):

Qiang Cui ◽

Marcus Elstner

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Multi Scale ◽

Self Consistent

Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_5 ◽

2009 ◽

pp. 105-136 ◽

Cited By ~ 1

Author(s):

Jonathan P. Mcnamara ◽

Ian H. Hillier

Keyword(s):

Molecular Orbital ◽

Biological Interactions ◽

Semi Empirical

The Oniom Method and its Applications to Enzymatic Reactions

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_2 ◽

2009 ◽

pp. 21-55 ◽

Cited By ~ 5

Author(s):

Marcus Lundberg ◽

and Keiji Morokuma

Keyword(s):

Enzymatic Reactions ◽

Oniom Method

Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_6 ◽

2009 ◽

pp. 137-172 ◽

Cited By ~ 16

Author(s):

G.A. Cisneros ◽

T.A. Darden ◽

N. Gresh ◽

J. Pilmé ◽

P. Reinhardt ◽

...

Keyword(s):

Ab Initio ◽

Force Fields ◽

Next Generation ◽

Ab Initio Computations

Quantum Mechanical Methods for Biomolecular Simulations

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_4 ◽

2009 ◽

pp. 79-101

Author(s):

Kin-Yiu Wong ◽

Lingchun Song ◽

Wangshen Xie ◽

Dan T. Major ◽

Yen-Lin Lin ◽

...

Keyword(s):

Quantum Mechanical ◽

Mechanical Methods ◽

Biomolecular Simulations

Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_3 ◽

2009 ◽

pp. 57-78 ◽

Cited By ~ 1

Author(s):

G. Andrés Cisneros ◽

Weitao Yang

Keyword(s):

Free Energy ◽

Enzyme Catalysis ◽

Reaction Barriers

Unraveling the Mechanisms of Ribozyme Catalysis with Multiscale Simulations

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_14 ◽

2009 ◽

pp. 377-408

Author(s):

Tai-Sung Lee ◽

George M. Giambaşu ◽

Adam Moser ◽

Kwangho Nam ◽

Carlos Silva-Lopez ◽

...

Keyword(s):

Multiscale Simulations

Mixed Quantum-Classical Calculations in Biological Systems

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_1 ◽

2009 ◽

pp. 3-20 ◽

Cited By ~ 1

Author(s):

Gustavo M. Seabra ◽

Jason Swails ◽

Adrian E. Roitberg

Keyword(s):

Biological Systems

Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis ◽

10.1007/978-1-4020-9956-4_8 ◽

2009 ◽

pp. 197-218 ◽

Cited By ~ 3

Author(s):

Gaurav Pranami ◽

Lyudmila Slipchenko ◽

Monica H. Lamm ◽

Mark S. Gordon

Keyword(s):

Carbon Tetrachloride ◽

Potential Application ◽

Coarse Grained ◽

Intermolecular Potentials ◽

Effective Fragment Potential

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for BiocatalysisLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Netherlands

Modeling Protonation Equilibria In Biological Macromolecules

“Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB)

Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions

The Oniom Method and its Applications to Enzymatic Reactions

Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics

Quantum Mechanical Methods for Biomolecular Simulations

Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis

Unraveling the Mechanisms of Ribozyme Catalysis with Multiscale Simulations

Mixed Quantum-Classical Calculations in Biological Systems

Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride

Challenges and Advances in Computational Chemistry and Physics - Multi-scale Quantum Models for Biocatalysis
Latest Publications