Generalized molecular mechanics including quantum electronic structure variation of polar solvents. II. A molecular dynamics simulation study of water

Badry D. Bursulaya; Jonggu Jeon; Dominic A. Zichi; Hyung J. Kim

doi:10.1063/1.475725

Generalized molecular mechanics including quantum electronic structure variation of polar solvents. II. A molecular dynamics simulation study of water

The Journal of Chemical Physics ◽

10.1063/1.475725 ◽

1998 ◽

Vol 108 (8) ◽

pp. 3286-3295 ◽

Cited By ~ 28

Author(s):

Badry D. Bursulaya ◽

Jonggu Jeon ◽

Dominic A. Zichi ◽

Hyung J. Kim

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

Molecular Mechanics ◽

Simulation Study ◽

Dynamics Simulation ◽

Polar Solvents ◽

Structure Variation ◽

Quantum Electronic

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Generalized molecular mechanics including quantum electronic structure variation of polar solvents. I. Theoretical formulation via a truncated adiabatic basis set description

The Journal of Chemical Physics ◽

10.1063/1.475724 ◽

1998 ◽

Vol 108 (8) ◽

pp. 3277-3285 ◽

Cited By ~ 14

Author(s):

Badry D. Bursulaya ◽

Hyung J. Kim

Keyword(s):

Electronic Structure ◽

Molecular Mechanics ◽

Basis Set ◽

Polar Solvents ◽

Theoretical Formulation ◽

Structure Variation ◽

Quantum Electronic

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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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Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

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Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Dynamics Simulation

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

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Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

Physical Review E ◽

10.1103/physreve.70.011804 ◽

2004 ◽

Vol 70 (1) ◽

Cited By ~ 11

Author(s):

Dmitry Bedrov ◽

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Pressure Dependence ◽

Structure Factor ◽

Dynamics Simulation

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Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study

Scientific Reports ◽

10.1038/s41598-018-24041-7 ◽

2018 ◽

Vol 8 (1) ◽

Cited By ~ 6

Author(s):

Xi Zhuo Jiang ◽

Muye Feng ◽

Yiannis Ventikos ◽

Kai H. Luo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Endothelial Glycocalyx ◽

Complex Structures

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Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116622 ◽

2021 ◽

pp. 116622

Author(s):

Šárka Dědičová ◽

Jan Dočkal ◽

Filip Moučka ◽

Jan Jirsák

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Electric Field ◽

Simulation Study ◽

Strong Electric Field ◽

Dynamics Simulation

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Iron coordination to pyochelin siderophore influences dynamics of FptA receptor from Pseudomonas aeruginosa: a molecular dynamics simulation study

BioMetals ◽

10.1007/s10534-021-00332-x ◽

2021 ◽

Author(s):

Sana Manzoor ◽

Ayaz Ahmed ◽

Syed Tarique Moin

Keyword(s):

Molecular Dynamics ◽

Pseudomonas Aeruginosa ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Iron Coordination

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Effect of urea and trimethyl N-oxide on the structure of parathyroid hormone (1-34): A molecular dynamics simulation study

10.1063/5.0017487 ◽

2020 ◽

Author(s):

Mayank Pal ◽

Dibyendu Bandyopadhyay ◽

Niharendu Choudhury

Keyword(s):

Molecular Dynamics ◽

Parathyroid Hormone ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

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