Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems

Computational Study of the Initial Step in the Mechanism of Dehaloperoxidase A: Determination of the Protonation Scheme at the Active Site and the Movement of the His55 Residue

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_14 ◽

2015 ◽

pp. 367-382

Author(s):

Fiorentina Bottinelli ◽

Patricia Saenz-Méndez ◽

Oscar N. Ventura

Keyword(s):

Active Site ◽

Computational Study ◽

Initial Step

Download Full-text

Theoretical Studies of the Solvation of Abundant Toxic Mercury Species in Aqueous Media

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_10 ◽

2015 ◽

pp. 275-301

Author(s):

J. I. Amaro-Estrada ◽

A. Ramírez-Solís

Keyword(s):

Aqueous Media ◽

Mercury Species ◽

Theoretical Studies

Download Full-text

The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_13 ◽

2015 ◽

pp. 343-365 ◽

Cited By ~ 4

Author(s):

Jean-Louis Rivail ◽

Antonio Monari ◽

Xavier Assfeld

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Field Method ◽

Biomolecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_7 ◽

2015 ◽

pp. 197-217

Author(s):

Benedito J. C. Cabral ◽

K. Coutinho ◽

S. Canuto

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Energy Decomposition ◽

Many Body ◽

Molecular Systems ◽

Body Energy ◽

Decomposition Schemes

Download Full-text

Accelerating QM/MM Calculations by Using the Mean Field Approximation

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_5 ◽

2015 ◽

pp. 135-152

Author(s):

M. Elena Martín ◽

M. Luz Sánchez ◽

Aurora Muñoz-Losa ◽

Ignacio Fdez. Galván ◽

Manuel A. Aguilar

Keyword(s):

Mean Field ◽

Field Approximation ◽

Mean Field Approximation ◽

The Mean

Download Full-text

Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_16 ◽

2015 ◽

pp. 415-445 ◽

Cited By ~ 2

Author(s):

Xingchen Liu ◽

Baojing Zhou ◽

Farouq Ahmed ◽

Alexander Tkalych ◽

Akira Miyamoto ◽

...

Keyword(s):

Oil Sands ◽

Molybdenum Carbide ◽

Multiscale Modelling

Download Full-text

Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_2 ◽

2015 ◽

pp. 51-91 ◽

Cited By ~ 9

Author(s):

T. Jiang ◽

J. M. Boereboom ◽

C. Michel ◽

P. Fleurat-Lessard ◽

R. E. Bulo

Keyword(s):

Aqueous Solution ◽

Proton Transfer

Download Full-text

Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_17 ◽

2015 ◽

pp. 447-517 ◽

Cited By ~ 1

Author(s):

Vincenzo Barone ◽

Enrico Benassi ◽

Ivan Carnimeo

Keyword(s):

Complex Systems ◽

Solution Methods ◽

Computational Spectroscopy

Download Full-text

Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_8 ◽

2015 ◽

pp. 219-252 ◽

Cited By ~ 3

Author(s):

Yukichi Kitamura ◽

Norio Takenaka ◽

Yoshiyuki Koyano ◽

Masataka Nagaoka

Keyword(s):

Free Energy ◽

Frequency Analysis ◽

Gradient Method ◽

Vibrational Frequency ◽

Energy Optimization ◽

Energy Gradient

Download Full-text

Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_3 ◽

2015 ◽

pp. 93-113 ◽

Cited By ~ 6

Author(s):

Soroosh Pezeshki ◽

Hai Lin

Keyword(s):

Molecular Dynamics ◽

Recent Progress ◽

Adaptive Partitioning

Download Full-text

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems
Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer International Publishing

Computational Study of the Initial Step in the Mechanism of Dehaloperoxidase A: Determination of the Protonation Scheme at the Active Site and the Movement of the His55 Residue

Theoretical Studies of the Solvation of Abundant Toxic Mercury Species in Aqueous Media

The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems

Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics

Accelerating QM/MM Calculations by Using the Mean Field Approximation

Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles

Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems

Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution

Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics

Export Citation Format

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular SystemsLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer International Publishing

Computational Study of the Initial Step in the Mechanism of Dehaloperoxidase A: Determination of the Protonation Scheme at the Active Site and the Movement of the His55 Residue

Theoretical Studies of the Solvation of Abundant Toxic Mercury Species in Aqueous Media

The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems

Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics

Accelerating QM/MM Calculations by Using the Mean Field Approximation

Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles

Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems

Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution

Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems
Latest Publications