scholarly journals Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

2014 ◽  
Vol 10 (3) ◽  
pp. 1086-1098 ◽  
Author(s):  
Timothy J. Giese ◽  
Haoyuan Chen ◽  
Ming Huang ◽  
Darrin M. York
Keyword(s):  
Force Field ◽  
Noncovalent Interactions ◽  
Linear Scaling ◽  
Quantum Force

scholarly journals Recent Advances toward a General Purpose Linear-Scaling Quantum Force Field

2014 ◽  
Vol 47 (9) ◽  
pp. 2812-2820 ◽  
Author(s):  
Timothy J. Giese ◽  
Ming Huang ◽  
Haoyuan Chen ◽  
Darrin M. York
Keyword(s):  
Force Field ◽  
General Purpose ◽  
Linear Scaling ◽  
Recent Advances ◽  
Quantum Force

scholarly journals A first step towards quantum energy potentials of electron pairs

2019 ◽  
Vol 21 (8) ◽  
pp. 4215-4223 ◽  
Author(s):  
Julen Munárriz ◽  
Rubén Laplaza ◽  
A. Martín Pendás ◽  
Julia Contreras-García
Keyword(s):  
Force Field ◽  
Electron Pairs ◽  
Quantum Energy ◽  
Quantum Force

A first step towards the construction of a quantum force field for electron pairs in direct space is taken.

Derivation of Class II Force Fields. III. Characterization of a Quantum Force Field for Alkanes

1994 ◽  
Vol 34 (2) ◽  
pp. 195-231 ◽  
Author(s):  
J.R. Maple ◽  
M.-J. Hwang ◽  
T.P. Stockfisch ◽  
A.T. Hagler
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Class Ii ◽  
Quantum Force

Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

1998 ◽  
Vol 19 (4) ◽  
pp. 430-458 ◽  
Author(s):  
J. R. Maple ◽  
M.-J. Hwang ◽  
K. J. Jalkanen ◽  
T. P. Stockfisch ◽  
A. T. Hagler
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Class Ii ◽  
Quantum Force ◽  
Related Compounds

Anisotropic nonadditive ab initio force field for noncovalent interactions of H2

2007 ◽  
Vol 126 (17) ◽  
pp. 174307 ◽  
Author(s):  
A. G. Donchev ◽  
N. G. Galkin ◽  
V. I. Tarasov
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Noncovalent Interactions

scholarly journals 2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

2020 ◽  
Author(s):  
Nitai Sylvetsky
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Force Field ◽  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Van Der Waals ◽  
Noncovalent Interaction ◽  
Van Der Waals Interactions ◽  
Virus Receptor ◽  
Electronic Structure Methods

Noncovalent interaction energetics associated with ACE2 affinity differences are investigated using electronic structure methods; Our results were found to challenge previous predictions – claiming a higher affinity for 2019-nCoV compared to SARS-CoV based merely on "chemical intuition". In addition, we demonstrate that a broadly-used classical molecular dynamics force field – MMFF94 – is clearly incapable of reproducing DFT-based noncovalent interaction energetics for the systems at hand (despite being specifically parameterized for van der Waals interactions).

Hybrid classical quantum force field for modeling very large molecules

1996 ◽  
Vol 58 (2) ◽  
pp. 153-159 ◽  
Author(s):  
G�rald Monard ◽  
Michel Loos ◽  
Vincent Th�ry ◽  
Kristofor Baka ◽  
Jean-Louis Rivail
Keyword(s):  
Force Field ◽  
Large Molecules ◽  
Classical Quantum ◽  
Quantum Force
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