Conformational analysis by bond orbitals with delocalization corrections: Rotation of the ser‐195 side chain in α‐chymotrypsin

Śurján, Péter R.; Náray‐Szabó, Gábor; Mayer, I.

doi:10.1002/qua.560220507

Cited by 15 publications

(4 citation statements)

References 25 publications

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“…A natural result of the linearization is that the SLMOs representing the chemical bonds of the molecule at the zeroth order interact in a pairwise manner; thus the tails can be calculated independently. The linearized SCF method has been successfully applied at the CNDO/2 level in conformation analysis [1323].…”

Section: A Priori Localized Mosmentioning

confidence: 99%

“…In the framework of these methods, however, the "origin" of barriers should be attributed to quite different sources since the corresponding atomic basis sets are assumed to be orthogonalized; thus no explicit overlap effects take place if using SLMOs. In fact, the SLMOs are orthogonal to each other in these schemes and it was found that they are unable to account for barriers to rotations [148,464,1322,1323]. In order to obtain good barriers, interbond delocalization effects should be taken into account.…”

Section: 5) Similar Rearrangement Is Possible For Bent Moleculesmentioning

confidence: 99%

“…This conclusion was recently utilized in developing efficient computational schemes [986,1321,1323] permitting us to study conformational properties of very large (bio-) molecules.…”

Section: 5) Similar Rearrangement Is Possible For Bent Moleculesmentioning

confidence: 99%

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Applied quantum chemistry

1988

Journal of Molecular Structure: THEOCHEM

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Section: A Priori Localized Mosmentioning

confidence: 99%

Section: 5) Similar Rearrangement Is Possible For Bent Moleculesmentioning

confidence: 99%

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Applied quantum chemistry

1988

Journal of Molecular Structure: THEOCHEM

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“…The early focus of Prof Mayer's work has been on the problems and interpretations of localized orbitals and delocalization corrections, even used in the study of molecular conformation analysis problems [3–6].…”

Section: Introductionmentioning

confidence: 99%

A wavefunction model to chemical bonding

Náray‐Szabó

Mezey

2021

Int J of Quantum Chemistry

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In this paper we give a brief survey on some specific aspects of a wavefunction model for chemical bonding which are connected to or have been motivated in part by the work of the late István Mayer and colleagues. After a brief description of the early wavefunction models as reflected in Mayer's works, naturally leading to electron densities, we discuss localized molecular orbitals, and summarize some of the early initiatives and applications. The concept of the Chemical Hamiltonian, as introduced by Mayer, its extensions and some classical and some more advanced connections will be discussed. The twofold motivating role of Mayer in the development of the earliest, ab initio level macromolecular linear scaling methods, giving proven “ab initio quality” protein energy results by the adjustable density matrix assembler method, and in some other molecular fragment advances will be also pointed out.

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Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks

1987

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Computer programs have been developed or are under development for the IBM personal computer that enable their users to get information on atomic charges, electrostatic potentials, conformational and other properties of molecular systems containing H, C, N, 0, F, Si, P, S, or C1 atoms. The zero-order wavefunction is constructed of strictly localized molecular orbitals with fixed atomic orbital coefficients. The wave function can be refined by optimizing these coefficients, i.e., considering inductive effects via a coupled set of 2 x 2 secular equations within the CNDO/2 approximation. Delocalization and exchange effects are accounted for by expanding the wavefunction on a basis of the aforementioned strictly localized orbitals, instead of conventional atomic orbitals, and solving the corresponding SCF equations. Our method has been applied to the study of large systems. We calculated the electrostatic field of the complex of p-trypsin and basic pancreatic trypsin inhibitor and it has been found that strong field regions more or less coincide with hydration sites. A further potential application of protein electrostatic fields is in NMR spectroscopy. We found a linear correlation between C "H or backbone NH proton chemical shifts and the protein field at the site of the corresponding proton. At last, we propose a simple method to mimic the bulk around atomic clusters modeling crystalline and amorphous silicon. Based on this method we found a linear correlation between atomic net charges and bond angle distortions in silicon clusters with 35 atoms.

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Conformational analysis by bond orbitals with delocalization corrections: Rotation of the ser‐195 side chain in α‐chymotrypsin

Cited by 15 publications

References 25 publications

Applied quantum chemistry

Applied quantum chemistry

A wavefunction model to chemical bonding

Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks

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