Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation-Reference-Cited by-同舟云学术

Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation

Published:2016 Issue:9 Volume:18 Page:6559-6568
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ahmed Alauddin¹²³⁴⁵,Sandler Stanley I.¹²³⁴⁵

Affiliation:

1. Center for Molecular and Engineering Thermodynamics

2. Department of Chemical and Biomolecular Engineering

3. University of Delaware

4. Newark

5. USA

Abstract

A candidate drug compound is released for clinical trails (in vivo activity) only if its physicochemical properties meet desirable bioavailability and partitioning criteria.

Funder

NSF Office of the Director

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP05393E

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5. Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution

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