scholarly journals BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks

2021 ◽  
Vol 154 (12) ◽  
pp. 124123
Author(s):  
Fabian Berressem ◽  
Arash Nikoubashman
Keyword(s):  
Neural Networks ◽  
Equations Of State ◽  
Pair Potentials ◽  
Effective Pair

Anharmonic Effective Pair Potentials of γ- and α-CuBr at High Pressure

2000 ◽  
Vol 39 (Part 1, No. 12A) ◽  
pp. 6747-6751 ◽  
Author(s):  
Akira Yoshiasa ◽  
Maki Okube ◽  
Osamu Ohtaka ◽  
Osamu Kamishima ◽  
Yoshinori Katayama
Keyword(s):  
High Pressure ◽  
Pair Potentials ◽  
Effective Pair

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

Effective pair potentials between protein amino acids

2003 ◽  
Vol 68 (1) ◽  
Author(s):  
P. Pliego-Pastrana ◽  
M. D. Carbajal-Tinoco
Keyword(s):  
Amino Acids ◽  
Pair Potentials ◽  
Effective Pair ◽  
Protein Amino Acids
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