منابع مشابه
Protein conformational dynamics and electronic structure
Quantum mechanical calculations are performed on 116 conformers of the protein ubiquitin (Lange et al., Science 2008, 320, 1471–1475). The results indicate that the heat of formation (HOF), dipole moment, energy of the frontier orbitals HOMO and LUMO, and HOMO-LUMO gap fluctuate within their corresponding ranges. This study thus provides a link between the conformational dynamics of a protein a...
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Nitric oxide (NO) is a signaling molecule employed to regulate essential physiological processes. Thus, there is great interest in understanding the interaction of NO with heme, which is found at the active site of many proteins that recognize NO, as well as those involved in its creation and elimination. We summarize what we have learned from investigations of the structure, vibrational proper...
متن کاملThe VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling since the two codes are compiled and linked together and act as one executablewith data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interfa...
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The electronic structures and chemical bonding of selected ternary compounds of the family of A4T7X6 (of U4Re7Si6 –type) intermetallics have been studied by ab initio methods. The calculations for two series: Mg4Rh7P6, Sc4Co7Ge6, Ti4Co7Ge6 and uranium containing U4Re7Si6, U4Ru7Ge6, and U4Ru7As6 show common bonding characteristics pertaining to main T1-X and T2-X interaction (T = transition meta...
متن کاملRelation between Electronic Structure and Chemical Reactivity of Organic Molecules
This paper gives a brief history of the establishment of relations between electronic structure and chemical reactivity of molecules obtained by using quantum mechanical techniques. After a short introduction devoted to the qualitative period a more important part of the paper is concerned with the discussion of the methods which permit some estimations of the constant rates. Both static and dy...
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ژورنال
عنوان ژورنال: Accounts of Chemical Research
سال: 1975
ISSN: 0001-4842,1520-4898
DOI: 10.1021/ar50086a002