Inter- and intramolecular interactions. Inception and refinements of the SIBFA, molecular mechanics (SMM) procedure, a separable, polarizable methodology grounded on ab initio SCF/MP2 computations. Examples of applications to molecular recognition problems

Journal de Chimie Physique ◽

10.1051/jcp/1997941365 ◽

1997 ◽

Vol 94 ◽

pp. 1365-1416 ◽

Author(s):

N Gresh

Keyword(s):

Molecular Recognition ◽

Ab Initio ◽

Molecular Mechanics ◽

Intramolecular Interactions

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Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01149 ◽

2021 ◽

Author(s):

Jia-Ning Wang ◽

Wei Liu ◽

Pengfei Li ◽

Yan Mo ◽

Wenxin Hu ◽

...

Keyword(s):

Free Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Quantum Mechanical ◽

Energy Profile ◽

Free Energy Profile ◽

Reference Potential

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Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.108047 ◽

2021 ◽

pp. 108047

Author(s):

Kyohei Imai ◽

Ryosuke Saito ◽

Takuya Ezawa ◽

Satoshi Sugiyama ◽

Ingebrigt Sylte ◽

...

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Selective Inhibitor ◽

Molecular Orbital Calculations ◽

Zinc Metalloprotease

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Sensitivity of peptide conformation to methods and geometrical parameters. A comparative ab initio and molecular mechanics study of oligomers of .alpha.-aminoisobutyric acid

Macromolecules ◽

10.1021/ma00209a027 ◽

1990 ◽

Vol 23 (7) ◽

pp. 2038-2044 ◽

Author(s):

Vincenzo Barone ◽

Franca Fraternali ◽

Pier Luigi Cristinziano

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Peptide Conformation ◽

Geometrical Parameters ◽

Aminoisobutyric Acid

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ChemInform Abstract: ON THE CONFORMATIONAL BEHAVIOR OF 1,1,10-TRIMETHYL-TRANS-2-DECALONE- AN ADDITIONAL TEST OF COMBINED MOLECULAR MECHANICS AND AB INITIO PROCEDURES

Chemischer Informationsdienst ◽

10.1002/chin.197844067 ◽

1978 ◽

Vol 9 (44) ◽

Author(s):

L. SCHAEFER ◽

N. S. CHIU ◽

M. ASKARI

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Conformational Behavior ◽

Additional Test

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Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00424-3 ◽

2000 ◽

Vol 506 (1-3) ◽

pp. 313-334 ◽

Author(s):

T.K. Woo ◽

P.E. Blöchl ◽

T. Ziegler

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Mechanics ◽

Ab Initio Molecular Dynamics

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3-chloro-1-butene: gas-phase molecular structure and conformations as determined by electron diffraction and by molecular mechanics and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87228-2 ◽

1984 ◽

Vol 118 (3-4) ◽

pp. 319-332 ◽

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

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Conformational analysis by combined ab initio and molecular mechanics procedures: ab initio calculations of some ditertiarybutyl-cyclohexanes

Tetrahedron Letters ◽

10.1016/s0040-4039(00)71340-2 ◽

1976 ◽

Vol 17 (39) ◽

pp. 3497-3498 ◽

Author(s):

M. Askari ◽

D.L. Merrifield ◽

Lothar Schäfer

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry

The Journal of Physical Chemistry A ◽

10.1021/jp0301103 ◽

2004 ◽

Vol 108 (4) ◽

pp. 621-627 ◽

Author(s):

George A. Kaminski ◽

Harry A. Stern ◽

B. J. Berne ◽

Richard A. Friesner

Keyword(s):

Quantum Chemistry ◽

Force Field ◽

Ab Initio ◽

Molecular Mechanics

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UV photoelectron and ab initio study of intramolecular interactions in α-diethoxyphosphoryl carbonyl derivatives

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(00)00922-0 ◽

2001 ◽

Vol 625 (1) ◽

pp. 121-127 ◽

Author(s):

Derek Jones ◽

Maurizio Dal Colle ◽

Giuseppe Distefano ◽

Rubens R. Filho ◽

Paulo R. Olivato

Keyword(s):

Ab Initio ◽

Intramolecular Interactions ◽

Ab Initio Study ◽

Carbonyl Derivatives

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ChemInform Abstract: Molecular Recognition of Polar Neutral Molecules by Metallomacrocycles: Synthesis, 1H NMR Spectroscopy, X-Ray Structure, Electrochemistry, and ab initio Calculations.

10.1002/chin.199211217 ◽

2010 ◽

Vol 23 (11) ◽

pp. no-no

Author(s):

A. R. VAN DOORN ◽

R. SCHAAFSTRA ◽

M. BOS ◽

S. HARKEMA ◽

J. VAN EERDEN ◽

...

Keyword(s):

Nmr Spectroscopy ◽

Molecular Recognition ◽

Ab Initio Calculations ◽

Ab Initio ◽

1H Nmr ◽

1H Nmr Spectroscopy ◽

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