The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach

✍ Scribed by B. Montgomery Pettitt; Martin Karplus

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 645 KB
• Volume: 121
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85509-3

✦ Synopsis

An essential problem in the theory of biopolymers concerns the effects of solvent on then thermodynarnic, structural, and dynamic properties [l] This is of particular importance because biopolymers contain many charged and polar groups which interact strongly wrth a polar solvent such as water Most studies have used continuum models for the solvent [24], although simulations that use a molecular representatron of the solvent are becoming avdable [5--81 An alternative to such detailed simulations is provrded by methods based on recent advances in the statistical mechamcal theory of solutions [9,10] They make it possible to study the solvatron problem by use of integral equatron theories for the solvent structure and its effects on solute behavior [11,12] In this Letter we report prehminary results of an apphcation of the integral equation approach to the detennlnatron of the mtramolecular potential of mean force (Ramachandran map) for N-methyl alanyl acet-Supporkd m part by a gr_ml from the National SCIL~CC Founddhon ' NIH Porldcuoral Fcllou (1983) ' Prrsenl address Chcmlslry Department Unweru~y or Houston Houston TX 77004. USA