Unique Features of Metformin: A Combined Experimental, Theoretical, and Simulation Study of Its Structure, Dynamics, and Interaction Energetics with DNA Grooves

Sayantan Mondal; Rudra N. Samajdar; Saumyak Mukherjee; Aninda J. Bhattacharyya; Biman Bagchi

doi:10.1021/acs.jpcb.7b11928

Unique Features of Metformin: A Combined Experimental, Theoretical, and Simulation Study of Its Structure, Dynamics, and Interaction Energetics with DNA Grooves

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b11928 ◽

2018 ◽

Vol 122 (8) ◽

pp. 2227-2242 ◽

Cited By ~ 12

Author(s):

Sayantan Mondal ◽

Rudra N. Samajdar ◽

Saumyak Mukherjee ◽

Aninda J. Bhattacharyya ◽

Biman Bagchi

Keyword(s):

Simulation Study ◽

Structure Dynamics

Download Full-text

Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00557 ◽

2018 ◽

Vol 14 (12) ◽

pp. 6472-6483 ◽

Cited By ~ 4

Author(s):

Niko Prasetyo ◽

Thomas S. Hofer

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Aqueous Solution ◽

Free Energy ◽

Molecular Mechanics ◽

Simulation Study ◽

Thermodynamic Integration ◽

Quantum Mechanical ◽

Hydration Free Energy ◽

Structure Dynamics

Download Full-text

Size‐structure dynamics of two conifers in relation to understorey dwarf bamboo: A simulation study

Journal of Vegetation Science ◽

10.2307/3237308 ◽

1999 ◽

Vol 10 (6) ◽

pp. 833-842 ◽

Cited By ~ 20

Author(s):

Koichi Takahashi ◽

Takashi Kohyama

Keyword(s):

Simulation Study ◽

Size Structure ◽

Dwarf Bamboo ◽

Structure Dynamics

Download Full-text

Origin of repulsive force and structure/dynamics of interfacial water in OEG–protein interactions: a molecular simulation study

Physical Chemistry Chemical Physics ◽

10.1039/b807129b ◽

2008 ◽

Vol 10 (36) ◽

pp. 5539 ◽

Cited By ~ 75

Author(s):

Yi He ◽

Yung Chang ◽

Jason C. Hower ◽

Jie Zheng ◽

Shengfu Chen ◽

...

Keyword(s):

Molecular Simulation ◽

Protein Interactions ◽

Simulation Study ◽

Repulsive Force ◽

Interfacial Water ◽

Structure Dynamics

Download Full-text

Simulation Study of Size-structure Dynamics with Changing Spatial Pattern of Tree Sizes in a Lattice-planted Japanese Cedar (Cryptomeria japonica D. Don) Plantation

Journal of Forest Planning ◽

10.20659/jfp.15.1_11 ◽

2009 ◽

Vol 15 (1) ◽

pp. 11-19

Author(s):

Sumihiro Inoue ◽

Tetsuoh Shirota ◽

Yasushi Mitsuda ◽

Hiroaki Ishii ◽

Koichiro Gyokusen

Keyword(s):

Spatial Pattern ◽

Simulation Study ◽

Cryptomeria Japonica ◽

Size Structure ◽

Japanese Cedar ◽

Structure Dynamics

Download Full-text

Carbon dioxide in liquid ammonia: An ab initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) simulation study on structure, dynamics and thermodynamics of solvation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.112667 ◽

2020 ◽

Vol 304 ◽

pp. 112667 ◽

Cited By ~ 1

Author(s):

Niko Prasetyo ◽

Thomas S. Hofer

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ab Initio ◽

Simulation Study ◽

Liquid Ammonia ◽

Thermodynamic Integration ◽

Quantum Mechanical ◽

Structure Dynamics

Download Full-text

Structure, dynamics, and phase transitions of tethered membranes: A Monte Carlo simulation study

The Journal of Chemical Physics ◽

10.1063/1.2805088 ◽

2007 ◽

Vol 127 (19) ◽

pp. 194903 ◽

Cited By ~ 8

Author(s):

Hristina Popova ◽

Andrey Milchev

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Phase Transitions ◽

Simulation Study ◽

Monte Carlo Simulation Study ◽

Structure Dynamics ◽

Tethered Membranes

Download Full-text

Role of S-turn2 in the Structure, Dynamics, and Function of Mitochondrial Ribosomal A-Site. A Bioinformatics and Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp5030685 ◽

2014 ◽

Vol 118 (24) ◽

pp. 6687-6701 ◽

Cited By ~ 9

Author(s):

Joanna Panecka ◽

Marek Havrila ◽

Kamila Réblová ◽

Jiří Šponer ◽

Joanna Trylska

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Structure Dynamics ◽

Dynamics And Function ◽

And Function ◽

A Site

Download Full-text

Structure, dynamics and electronic properties of liquid and glassy GeSe2

Journal of Non-Crystalline Solids ◽

10.1016/s0022-3093(97)00379-7 ◽

1997 ◽

Vol 222 (1-2) ◽

pp. 348-353

Author(s):

R Cappelletti

Keyword(s):

Electronic Properties ◽

Structure Dynamics

Download Full-text

396 Validation of ECG indices of ventricular repolarization heterogeneity: a computer simulation study

EP Europace ◽

10.1016/s1099-5129(05)80252-1 ◽

2005 ◽

Vol 7 ◽

pp. 85-85

Keyword(s):

Computer Simulation ◽

Simulation Study ◽

Ventricular Repolarization ◽

Computer Simulation Study

Download Full-text

A Monte Carlo simulation study of associated liquid crystals

Molecular Physics ◽

10.1080/002689799162966 ◽

1999 ◽

Vol 97 (11) ◽

pp. 1173-1184 ◽

Cited By ~ 1

Author(s):

R. Berardi, M. Fehervari, C. Zannoni

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Liquid Crystals ◽

Simulation Study ◽

Monte Carlo Simulation Study

Download Full-text