Molecular Physics

(William) Graham Richards
pp. 2647-2657(11)
Authors: Brian J. Howard; Guy H. Grant

DYNGA: a general purpose QM-MM-MD program. I. Application to water
pp. 2659-2668(10)
Authors: Claudia L. Parker; Oscar N. Ventura; Stan K. Burt; Cachau RaúL E.

The importance of the asymptotic exchange-correlation potential in density functional theory
pp. 2669-2675(7)
Authors: David J. Tozer; Nicholas C. Handy

Kinetics of supersaturation decay in the crystallization of lysozyme
pp. 2677-2686(10)
Authors: Y. W. Kim; D. A. Barlow; K. G. Caraballo; J. K. Baird

The role of water in the design of glycosidic linkage flexibility
pp. 2687-2694(8)
Authors: Kevin J. Naidoo; Jeff Yu-Jen Chen

Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
pp. 2695-2714(20)
Authors: Kara E. Ranaghan; Lars Ridder; Borys Szefczyk; W. Andrzej Sokalski; Johannes C. Hermann; Adrian J. Mulholland

Anhydride formation is not a valid mechanism for peptide cleavage by carboxypeptidase-A: a semiempirical reaction pathway study
pp. 2715-2724(10)
Authors: Alexandra Vardi-Kilshtain; Gil Shoham; Amiram Goldblum

Vibrational spectroscopy of structural defects in oligothiophenes
pp. 2725-2729(5)
Authors: Ersin Yurtsever; Serdal Ki·rmi·zi·alti·n

Modelling the metabolic action of human and rat CYP1A2 and its relationship with the carcinogenicity of heterocyclic amines
pp. 2731-2741(11)
Authors: Rute Da Fonseca; Maria Cristina Menziani; André Melo; Maria João Ramos

Protein denaturation in vacuo: intrinsic unfolding pathways associated with the native tertiary structure of lysozyme
pp. 2743-2753(11)
Authors: Gustavo A. Arteca; O. Tapia

An ab initio quantum chemical investigation of the error-coding model of nucleotide alphabet composition
pp. 2755-2762(8)
Authors: Dónall A. Mac Dónaill; Denise Brocklebank

Seeking for binding determinants of the prion protein to human plasminogen
pp. 2763-2773(11)
Authors: M. C. Menziani; P. G. De Benedetti; E. Langella; V. Barone

Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values
pp. 2775-2784(10)
Authors: Gary Tresadern; Hong Wang; Paul F. Faulder; Neil A. Burton; Ian H. Hillier

A computational study of the electron detachment energies of and
pp. 2785-2792(8)
Authors: Edet F. Archibong; Dennis S. Marynick