The structure of water surrounding a peptide: a theoretical approach

B. Montgomery Pettitt; Martin Karplus

doi:10.1016/0009-2614(87)80271-3

The structure of water surrounding a peptide: a theoretical approach

B. Montgomery Pettitt, Martin Karplus

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Abstract

Recently developed integral equation methods for the evaluation of correlations of polar molecular solutes in polar solvent media have been solved for the alanine dipeptide in water. The results are compared with simulations of similar model systems. The use of the full molecular site-site correlations determined in this work can be used in approximate non-superposition theories for conformational populations in solution.

Original language	English (US)
Pages (from-to)	383-386
Number of pages	4
Journal	Chemical Physics Letters
Volume	136
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(87)80271-3
State	Published - May 15 1987
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(87)80271-3

Cite this

@article{87ff6c0e6542428a9f0b09d1d27b1359,

title = "The structure of water surrounding a peptide: a theoretical approach",

abstract = "Recently developed integral equation methods for the evaluation of correlations of polar molecular solutes in polar solvent media have been solved for the alanine dipeptide in water. The results are compared with simulations of similar model systems. The use of the full molecular site-site correlations determined in this work can be used in approximate non-superposition theories for conformational populations in solution.",

author = "{Montgomery Pettitt}, B. and Martin Karplus",

year = "1987",

month = may,

day = "15",

doi = "10.1016/0009-2614(87)80271-3",

language = "English (US)",

volume = "136",

pages = "383--386",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "5",

}

TY - JOUR

T1 - The structure of water surrounding a peptide

T2 - a theoretical approach

AU - Montgomery Pettitt, B.

AU - Karplus, Martin

PY - 1987/5/15

Y1 - 1987/5/15

N2 - Recently developed integral equation methods for the evaluation of correlations of polar molecular solutes in polar solvent media have been solved for the alanine dipeptide in water. The results are compared with simulations of similar model systems. The use of the full molecular site-site correlations determined in this work can be used in approximate non-superposition theories for conformational populations in solution.

AB - Recently developed integral equation methods for the evaluation of correlations of polar molecular solutes in polar solvent media have been solved for the alanine dipeptide in water. The results are compared with simulations of similar model systems. The use of the full molecular site-site correlations determined in this work can be used in approximate non-superposition theories for conformational populations in solution.

UR - http://www.scopus.com/inward/record.url?scp=0001562980&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001562980&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(87)80271-3

DO - 10.1016/0009-2614(87)80271-3

M3 - Article

AN - SCOPUS:0001562980

SN - 0009-2614

VL - 136

SP - 383

EP - 386

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

The structure of water surrounding a peptide: a theoretical approach

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this