Results 261 to 270 of about 1,337,527 (315)

Molecular electrostatic potential of the nucleic acids

Quarterly Reviews of Biophysics, 1981
It is generally acknowledged that geometrical and conformational properties of biopolymers have an important effect on their biochemical behaviour. It is less easily recognized that these properties depend also on their macromolecular electronic characteristics.The aim of this review is to demonstrate the significance of such macromolecular electronic ...
A, Pullman, B, Pullman
openaire   +2 more sources

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units

Journal of Chemical Information and Modeling, 2019
The molecular electrostatic potential (MEP) generated by quantum chemistry methods and Gaussian functions is evaluated over graphics processing units (GPUs).
J. Cruz, Raymundo Hernández-Esparza, Á. Vázquez-Mayagoitia, R. Vargas, J. Garza   +4 more
semanticscholar   +1 more source

Molecular surface electrostatic potentials and anesthetic activity

Journal of Molecular Modeling, 2006
General anesthetics apparently act through weak, noncovalent and reversible interactions with certain sites in appropriate brain proteins. As a means of gaining insight into the factors underlying anesthetic potency, we have analyzed the computed electrostatic potentials V (S)(r) on the surfaces of 20 molecules with activities that vary between zero ...
Gavin, Trogdon, Jane S, Murray, Monica C, Concha, Peter, Politzer   +3 more
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Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations

Journal of Chemical Theory and Computation, 2007
We develop here a new method to fit the molecular electrostatic potentials obtained in quantum mechanical calculations to a set of classical electrostatic multipoles, usually point charges located at atomic positions. We define an object function of fitting as an integration of the difference of electrostatic potentials in the entire 3-dimensional ...
Hu, H, Lu, Z, Yang, W
openaire   +4 more sources

Molecular electrostatic potentials: A topographical study

The Journal of Chemical Physics, 1992
The topography of the molecular electrostatic potential (MESP) is studied for some small neutral molecules and OH− ion. Different kinds of critical points (CP’s) of rank 3 are identified and their occurrences are discussed. The correlation of these CP’s with the molecular structure is brought out.
Shridhar R. Gadre, Sudhir A. Kulkarni, Indira H. Shrivastava   +2 more
openaire   +1 more source

Computational study of molecular electrostatic potential, docking and dynamics simulations of gallic acid derivatives as ABL inhibitors

Comput. Biol. Chem., 2018
Chronic myeloid leukemia (CML), a hematological malignancy arises due to the spontaneous fusion of the BCR and ABL gene, resulting in a constitutively active tyrosine kinase (BCR-ABL).
K. R. Raghi, D. R. Sherin, M. Saumya, P. Arun, V. Sobha, T. Manojkumar   +5 more
semanticscholar   +1 more source

Topography of approximate molecular electrostatic potentials

Proceedings / Indian Academy of Sciences, 1994
A new method is described for the approximation of the molecular electrostatic potential (MESP). This method is used for the study of the topography of small molecules. The critical points of the approximate and the exact MESP are compared. It is found that most of the critical points of the exact MESP are retained, but in regions where the exact MESP ...
Karl Jug, Christian Kölle
openaire   +1 more source

Molecular electrostatic potentials and noncovalent interactions

WIREs Computational Molecular Science, 2017
σ‐Holes and π‐holes are two types of regions of lower electronic density that are frequently found in molecules. There are often positive electrostatic potentials associated with them, through which the molecule can interact attractively with negative sites to form noncovalent bonds.
Jane S. Murray, Peter Politzer
openaire   +1 more source

Molecular Similarity Based on Atomic Electrostatic Potential

The Journal of Physical Chemistry A, 2007
We propose a new similarity measure operating in the space spanned by the potential values, evaluated at atoms constituting the benzene ring and the COOH group in para-substituted benzoic acids and at benzene ring atoms in monosubstituted benzenes. The similarity measures are equivalent to the Euclidean distance between points in that space.
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Quantum Mechanics/Molecular Mechanics Restrained Electrostatic Potential Fitting

The Journal of Physical Chemistry B, 2013
We present a quantum mechanics/molecular mechanics (QM/MM) method to evaluate the partial charges of amino acid residues for use in MM potentials based on their protein environment. For each residue of interest, the nearby residues are included in the QM system while the rest of the protein is treated at the MM level of theory. After a short structural
Steven K, Burger, Jeremy, Schofield, Paul W, Ayers   +2 more
openaire   +2 more sources