Journal ArticleDOI
Iterative partial equalization of orbital electronegativity – a rapid access to atomic charges
Johann Gasteiger,Mario Marsili +1 more
TLDR
In this article, a method for the rapid calculation of atomic charges in σ-bonded and nonconjugated π-systems is presented, where only the connectivities of the atoms are considered.About:
This article is published in Tetrahedron.The article was published on 1980-01-01. It has received 3640 citations till now. The article focuses on the topics: Non-bonding orbital & Electronegativity.read more
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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Garrett M. Morris,Ruth Huey,William Lindstrom,Michel F. Sanner,Richard K. Belew,David S. Goodsell,Arthur J. Olson +6 more
TL;DR: AutoDock4 incorporates limited flexibility in the receptor and its utility in analysis of covalently bound ligands is reported, using both a grid‐based docking method and a modification of the flexible sidechain technique.
Journal ArticleDOI
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
Garrett M. Morris,David S. Goodsell,Robert Scott Halliday,Ruth Huey,William E. Hart,Richard K. Belew,Arthur J. Olson +6 more
TL;DR: It is shown that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckia genetic algorithm is the most efficient, reliable, and successful of the three.
Journal ArticleDOI
Conceptual density functional theory.
TL;DR: This chapter discusses the development of DFT as a tool for Calculating Atomic andMolecular Properties and its applications, as well as some of the fundamental and Computational aspects.
Journal ArticleDOI
A semiempirical free energy force field with charge-based desolvation.
TL;DR: The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar grid‐based docking methods based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy of binding.
Software News and Update A Semiempirical Free Energy Force Field with Charge-Based Desolvation
TL;DR: In this article, a semi-empirical free energy force field for use in AutoDock4 and similar grid-based docking methods is presented, based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy of binding.
References
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Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
Journal ArticleDOI
An Extended Hückel Theory. I. Hydrocarbons
TL;DR: The Huckel theory, with an extended basis set consisting of 2s and 2p carbon and 1s hydrogen orbitals, with inclusion of overlap and all interactions, yields a good qualitative solution of most hydrocarbon conformational problems.
Journal ArticleDOI
A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities
TL;DR: In this paper, a new approximate "absolute" scale of electronegativity, or electroaffinity, is set up, which is equal to the average of ionization potential and electron affinity.
Book
ESCA : atomic, molecular and solid state structure studied by means of electron spectroscopy
Kai Siegbahn,Carl Nordling,A. Fahlman,R. Nordberg,Kuell Hamrin,J. Hedman,G. Johansson,T. Bergmark +7 more
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Electronegativity. I. Orbital Electronegativity of Neutral Atoms
Jurgen. Hinze,H. H. Jaffe +1 more
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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