Results 251 to 260 of about 1,337,527 (315)

Softened electrostatic molecular potentials

Journal of Molecular Graphics and Modelling, 2013
Electrostatic molecular potentials (EMPs) are studied from two points of view. First, a softened EMP (SEMP) approach is proposed, consisting in the substitution of a positive point charge as the entity with which an electronic density function (DF) interacts electrostatically to generate a classical EMP for a Gaussian charge distribution.
Emili, Besalú, Ramon, Carbó-Dorca
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Molecular Electrostatic Potentials

ChemInform, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Peter Politzer, Jane S. Murray
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Molecular Electrostatic Potential as a Graph

Current Computer Aided-Drug Design, 2013
We present several procedures to represent molecular electrostatic potential as a graph, based on the pattern of critical points and their neighborhood relations. This representation is used for the molecular electrostatic comparison, which is reduced to a comparison of tree-type graphs. Several methods to compare trees are also presented.
Edgar E, Daza, Julio, Maza, Raul, Torres
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Mixed QM/MM molecular electrostatic potentials

Journal of Computer-Aided Molecular Design, 2000
A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this ...
B, Hernández, F J, Luque, M, Orozco
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Atomic Partitioning of Molecular Electrostatic Potentials

The Journal of Physical Chemistry A, 2000
The theory of atoms in molecules (AIM) defines bounded atomic fragments in real space that generate transferable atomic properties. As part of a program that investigates the topological partitioning of electromagnetic properties based on the electron density, we have calculated the exact atomic electrostatic potential (AEP) of an AIM atom in a ...
Kosov, Daniil, Popelier, Paul Lode Albert   +1 more
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Electrostatic molecular potentials: Mulliken approximation

International Journal of Quantum Chemistry, 1975
AbstractThe electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full ab initio treatment. Other related possible simplifications are also discussed.
Ramón Carbó, Miguel Martin
openaire   +1 more source

Efficient evaluation of electrostatic potential with computerized optimized code.

Physical Chemistry, Chemical Physics - PCCP, 2021
The evaluation of molecular electrostatic potential (ESP) is a performance bottleneck for many computational chemical tasks like restrained ESP charge fitting or quantum mechanics/molecular mechanics simulations. In this paper, an efficient algorithm for
Jun Zhang, T. Lu
semanticscholar   +1 more source

Approximation of molecular electrostatic potentials

The Journal of Chemical Physics, 1993
A new method is presented for the approximation of molecular electrostatic potentials. The method is designed to fit the asymptotic values of the exact molecular electrostatic potential at the nuclei and at large distances where it approaches the multipole expansion. The method is applied to LiF, H2O, NH3, and C6H6 to demonstrate its suitability.  
Andreas M. Köster, Christian Kölle, Karl Jug   +2 more
openaire   +1 more source

Molecular Electrostatic Potential: A New Tool to Predict the Lithiation Process of Organic Battery Materials.

Journal of Physical Chemistry Letters, 2018
This work is pioneering to introduce molecular electrostatic potential (MESP) to investigate the interaction between lithium ions and organic electrode molecules.
Luojia Liu, Licheng Miao, Lin Li, Fujun Li, Yong Lu, Zhenfeng Shang, Jun Chen   +6 more
semanticscholar   +1 more source

Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis

WIREs Computational Molecular Science
Molecular electrostatic potential (MESP) analysis has emerged as a pivotal tool in drug discovery, providing insights into molecular reactivity and noncovalent interactions essential for drug function.
M. Haritha, C. Suresh
semanticscholar   +1 more source