Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments

Polarization Propagator ◽

Hybrid Complex ◽

Complex Polarization

The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy

The Journal of Chemical Physics ◽

10.1063/1.2194535 ◽

2006 ◽

Vol 124 (18) ◽

pp. 184703 ◽

Cited By ~ 61

Author(s):

Xiao He ◽

John Z. H. Zhang

Keyword(s):

Molecular Mechanics ◽

Direct Calculation ◽

Protein Energy ◽

Molecular Fractionation

The Quantum Mechanics/Molecular Mechanics Method

Springer Theses - Photoinduced Molecular Dynamics in Solution ◽

10.1007/978-3-030-28611-8_6 ◽

2019 ◽

pp. 71-86

Author(s):

Gianluca Levi

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

A Molecular Mechanics Method for Predicting the Influence of Ligand Structure on Metal Ion Binding Affinity

ACS Symposium Series - Metal-Ion Separation and Preconcentration ◽

10.1021/bk-1999-0716.ch006 ◽

1999 ◽

pp. 102-113 ◽

Cited By ~ 3

Author(s):

Benjamin P. Hay

Keyword(s):

Molecular Mechanics ◽

Binding Affinity ◽

Metal Ion ◽

Ion Binding ◽

Metal Ion Binding ◽

Ligand Structure

Application of the IMOMM (Integrated Molecular Orbital Molecular Mechanics) Method for Biopolymers

Frontiers of Multifunctional Nanosystems ◽

10.1007/978-94-010-0341-4_2 ◽

2002 ◽

pp. 17-28 ◽

Cited By ~ 4

Author(s):

I. Komáromi ◽

L. Muszbek

Keyword(s):

Molecular Mechanics ◽

Molecular Orbital ◽

Calculation of Pseudorotational Moments of Inertia of Cyclopentane Derivatives Using Molecular Mechanics Method

The Journal of Physical Chemistry A ◽

10.1021/jp004042l ◽

2001 ◽

Vol 105 (20) ◽

pp. 4969-4973 ◽

Cited By ~ 6

Author(s):

Vladimir V. Diky ◽

Natalia V. Martsinovich ◽

Gennady J. Kabo

Keyword(s):

Molecular Mechanics ◽

Moments Of Inertia ◽

ChemInform Abstract: Stereochemical Applications of Potential Energy Calculations. Part 5. Conformational Studies of Some 1,1,2-Trisubstituted Ethanes (I)-(III) by the Molecular Mechanics Method (MM2).

Chemischer Informationsdienst ◽

10.1002/chin.198607068 ◽

1986 ◽

Vol 17 (7) ◽

Author(s):

P. M. IVANOV ◽

S. L. SPASSOV ◽

E. OSAWA

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Conformational Studies ◽

Energy Calculations ◽

Potential Energy Calculations

Simulation of the infrared spectra of acetamide by an extended molecular mechanics method

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04321-7 ◽

1996 ◽

Vol 361 (1-3) ◽

pp. 217-227 ◽

Cited By ~ 24

Author(s):

E. Ganeshsrinivas ◽

D.N. Sathyanarayana ◽

K. Machida ◽

Y. Miwa

Keyword(s):

Molecular Mechanics ◽

Infrared Spectra ◽

ChemInform Abstract: CONFORMATIONAL ANALYSIS PART 110, APPLICATIONS OF THE MOLECULAR MECHANICS METHOD TO ORGANIC HALIDES

Chemischer Informationsdienst ◽

10.1002/chin.197543066 ◽

1975 ◽

Vol 6 (43) ◽

Author(s):

A. Y. MEYER ◽

N. L. ALLINGER

Keyword(s):

Conformational Analysis ◽

Molecular Mechanics ◽

Organic Halides

Treatment of electrostatic effects within the molecular-mechanics method. 2

Journal of the American Chemical Society ◽

10.1021/ja00345a004 ◽

1983 ◽

Vol 105 (7) ◽

pp. 1723-1733 ◽

Cited By ~ 54

Author(s):

Ljiljana Dosen-Micovic ◽

Dragoslav Jeremic ◽

Norman L. Allinger

Keyword(s):

Molecular Mechanics ◽

Electrostatic Effects ◽

Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01286-1 ◽

2002 ◽

Vol 364 (3-4) ◽

pp. 379-386 ◽

Cited By ~ 39

Author(s):

Jacob Kongsted ◽

Anders Osted ◽

Kurt V. Mikkelsen ◽

Ove Christiansen

Keyword(s):

Molecular Mechanics ◽

Liquid Water ◽

Coupled Cluster ◽

Quadrupole Moments ◽