Remarks on the analysis of torsional energy surfaces of cycloheptane and cyclooctane by molecular mechanics

Journal of Computational Chemistry ◽

10.1002/jcc.540050405 ◽

1984 ◽

Vol 5 (4) ◽

pp. 307-313 ◽

Author(s):

Petko M. Ivanov ◽

Eiji ?sawa

Keyword(s):

Molecular Mechanics ◽

Torsional Energy ◽

Energy Surfaces

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Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00585 ◽

2019 ◽

Vol 59 (11) ◽

pp. 4764-4777 ◽

Author(s):

Wanlei Wei ◽

Candide Champion ◽

Zhaomin Liu ◽

Stephen J. Barigye ◽

Paul Labute ◽

...

Keyword(s):

Molecular Mechanics ◽

Aromatic Rings ◽

Energy Barriers ◽

Atom Type ◽

Torsional Energy

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Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics

Journal of Chemical Theory and Computation ◽

10.1021/ct600315h ◽

2007 ◽

Vol 3 (3) ◽

pp. 938-948 ◽

Author(s):

Oksana Tishchenko ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Permutation Symmetry ◽

Energy Surfaces

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Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin

The Journal of Physical Chemistry B ◽

10.1021/jp973480y ◽

1998 ◽

Vol 102 (12) ◽

pp. 2293-2301 ◽

Author(s):

J. Bentzien ◽

R. P. Muller ◽

J. Florián ◽

A. Warshel

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Nucleophilic Attack ◽

Enzymatic Reactions ◽

Molecular Mechanics Calculations ◽

Energy Surfaces

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Conformational potential energy surfaces of transition-state analogues of thiamin: comparison of AM1, MNDO and molecular mechanics studies

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03957-m ◽

1995 ◽

Vol 332 (3) ◽

pp. 291-300

Author(s):

Whanchul Shin ◽

Tae-Sung Yoon ◽

Dong-Gweon Oh

Keyword(s):

Potential Energy ◽

Transition State ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Transition State Analogues ◽

Energy Surfaces

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Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.480846 ◽

2000 ◽

Vol 112 (6) ◽

pp. 2718-2735 ◽

Author(s):

Yongho Kim ◽

José C. Corchado ◽

Jordi Villà ◽

Jianhua Xing ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Molecular structure and potential energy surfaces of α-phenylcinnamic acid isomers obtained by molecular mechanics, semiempirical and ab initio methods

10.1063/1.47878 ◽

1995 ◽

Author(s):

István Pálinkó ◽

Gyula Tasi ◽

Ferenc Bogár ◽

Béla Török

Keyword(s):

Molecular Structure ◽

Potential Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Ab Initio Methods ◽

Energy Surfaces

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Molecular mechanics calculation of intermolecular potential energy surfaces: the hydration of formaldehyde

The Journal of Physical Chemistry ◽

10.1021/j100324a001 ◽

1988 ◽

Vol 92 (13) ◽

pp. 3693-3695 ◽

Author(s):

Wolfgang C. F. Muehlbauer ◽

James R. Damewood

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Molecular Mechanics Calculation ◽

Energy Surfaces

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Stochastic exploration of molecular mechanics energy surfaces. Hunting for the global minimum

Journal of the American Chemical Society ◽

10.1021/ja00244a051 ◽

1987 ◽

Vol 109 (10) ◽

pp. 3150-3152 ◽

Author(s):

Martin Saunders

Keyword(s):

Molecular Mechanics ◽

Global Minimum ◽

Energy Surfaces

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Potential Energy Surfaces of an Adenine−Thymine Base Pair and Its Methylated Analogue in the Presence of One and Two Water Molecules: Molecular Mechanics and Correlated Ab Initio Study

The Journal of Physical Chemistry B ◽

10.1021/jp045970d ◽

2005 ◽

Vol 109 (24) ◽

pp. 12206-12213 ◽

Author(s):

Martin Kabeláč ◽

Lucie Zendlová ◽

David Řeha ◽

Pavel Hobza

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Base Pair ◽

Potential Energy Surfaces ◽

Water Molecules ◽

Ab Initio Study ◽

Energy Surfaces ◽

Adenine Thymine

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Mechanisms of conformational chirality inversion in bicyclo[4.2.1]nonan-9-one and bicyclo[4.2.2]decane as studied in two-parametric torsional energy surfaces

Journal of Computational Chemistry ◽

10.1002/jcc.540030315 ◽

1982 ◽

Vol 3 (3) ◽

pp. 400-406 ◽

Author(s):

Eiji ?sawa

Keyword(s):

Torsional Energy ◽

Energy Surfaces

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