Molecular mechanics potential energy functions from vibrational spectroscopy and quantum chemistry

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09454-9 ◽

1997 ◽

Vol 408-409 ◽

pp. 63-69 ◽

Author(s):

B. Mannfors ◽

L.-O. Pietilä ◽

K. Palmö ◽

T. Sundius ◽

S. Krimm

Keyword(s):

Potential Energy ◽

Quantum Chemistry ◽

Molecular Mechanics ◽

Vibrational Spectroscopy ◽

Energy Functions ◽

Potential Energy Functions

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Nucleic acid binding drugs. VII. Molecular-mechanics studies on the conformational properties of the anti-cancer drug daunomycin: some observations on the use of differing potential-energy functions

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768183002098 ◽

1983 ◽

Vol 39 (1) ◽

pp. 114-119 ◽

Author(s):

S. A. Islam ◽

S. Neidle

Keyword(s):

Nucleic Acid ◽

Potential Energy ◽

Molecular Mechanics ◽

Cancer Drug ◽

Nucleic Acid Binding ◽

Energy Functions ◽

Potential Energy Functions ◽

Anti Cancer ◽

Conformational Properties

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One-dimensional potential energy functions in vibrational spectroscopy

Quarterly Reviews Chemical Society ◽

10.1039/qr9712500533 ◽

1971 ◽

Vol 25 (4) ◽

pp. 533 ◽

Author(s):

J. Laane

Keyword(s):

Potential Energy ◽

Vibrational Spectroscopy ◽

Energy Functions ◽

One Dimensional ◽

Potential Energy Functions

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Spin–Orbit Coupling and Potential Energy Functions of Ar2+ and Kr2+ by High-Resolution Photoelectron Spectroscopy and ab Initio Quantum Chemistry

Journal of Chemical Theory and Computation ◽

10.1021/ct300078m ◽

2012 ◽

Vol 8 (10) ◽

pp. 3671-3685 ◽

Author(s):

R. Mastalerz ◽

O. Zehnder ◽

M. Reiher ◽

F. Merkt

Keyword(s):

High Resolution ◽

Potential Energy ◽

Quantum Chemistry ◽

Ab Initio ◽

Photoelectron Spectroscopy ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Energy Functions ◽

Potential Energy Functions

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Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics

The Journal of Chemical Physics ◽

10.1063/1.3042145 ◽

2009 ◽

Vol 130 (2) ◽

pp. 024105 ◽

Author(s):

Oksana Tishchenko ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Gas Phase ◽

Gas Phase Reactions ◽

Energy Functions ◽

Potential Energy Functions ◽

Trajectory Calculations

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Molecular mechanics: A survey of recent developments of potential energy functions for use in molecular statics and dynamics

10.1063/1.47707 ◽

1995 ◽

Author(s):

Kjeld Rasmussen

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Energy Functions ◽

Molecular Statics ◽

Potential Energy Functions ◽

Recent Developments ◽

Statics And Dynamics

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New out-of-plane angle and bond angle internal coordinates and related potential energy functions for molecular mechanics and dynamics simulations

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19990730)20:10<1067::aid-jcc9>3.0.co;2-v ◽

1999 ◽

Vol 20 (10) ◽

pp. 1067-1084 ◽

Author(s):

Sang-Ho Lee ◽

Kim Palmo ◽

Samuel Krimm

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Plane Angle ◽

Energy Functions ◽

Potential Energy Functions ◽

Internal Coordinates ◽

Out Of Plane ◽

Dynamics Simulations

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Potential energy functions for the ground state surfaces of SO2 and S2O

Molecular Physics ◽

10.1080/00268978500102751 ◽

1985 ◽

Vol 56 (4) ◽

pp. 839-851 ◽

Author(s):

J.N. Murrell ◽

W. Craven ◽

M. Vincent ◽

Z.H. Zhu

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Functions ◽

Potential Energy Functions

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Multiple-Sequence Information Provides Protection against Mis-Specified Potential Energy Functions in the Lattice Model of Proteins

Physical Review Letters ◽

10.1103/physrevlett.85.5242 ◽

2000 ◽

Vol 85 (24) ◽

pp. 5242-5245 ◽

Author(s):

Yan Cui ◽

Wing Hung Wong

Keyword(s):

Potential Energy ◽

Lattice Model ◽

Sequence Information ◽

Multiple Sequence ◽

Energy Functions ◽

Potential Energy Functions

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Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. III. Stretching vibrations of hydrogen cyanide and acetylenes

Chemical Physics ◽

10.1016/0301-0104(82)85079-9 ◽

1982 ◽

Vol 68 (1-2) ◽

pp. 41-63 ◽

Author(s):

Peter Botschwina

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Hydrogen Cyanide ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential ◽

Stretching Vibrations

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Potential energy curves and analytical potential energy functions of the metastable states of B 2 ++

Chinese Physics ◽

10.1088/1009-1963/15/9/014 ◽

2006 ◽

Vol 15 (9) ◽

pp. 1981-1986 ◽

Author(s):

Zhang Xiao-Yan ◽

Yang Chuan-Lu ◽

Gao Feng ◽

Ren Ting-Qi

Keyword(s):

Potential Energy ◽

Metastable States ◽

Potential Energy Curves ◽

Energy Functions ◽

Potential Energy Functions ◽

Analytical Potential

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