Computational biomolecular design using the integral equation theory of molecular liquids: from drug discovery to bionanotechnology

David Palmer

Computational biomolecular design using the integral equation theory of molecular liquids: from drug discovery to bionanotechnology

David Palmer

Pure And Applied Chemistry

Research output: Contribution to conference › Presentation/Speech

Abstract

This speech discussed computational biomolecular design using the integral equation theory of molecular liquids.

Original language	English
Publication status	Published - 4 Mar 2015
Event	Thomas Graham Symposium - University of Strathclyde, Glasgow, United Kingdom Duration: 4 Mar 2015 → 4 Mar 2015

Seminar

Seminar	Thomas Graham Symposium
Country/Territory	United Kingdom
City	Glasgow
Period	4/03/15 → 4/03/15

Keywords

solvation
thomas graham symposium
3DRISM
integral equation theory of molecular liquids
hydration
free energy
solubility
protein-ligand binding
thermodynamics

Cite this

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title = "Computational biomolecular design using the integral equation theory of molecular liquids: from drug discovery to bionanotechnology",

abstract = "This speech discussed computational biomolecular design using the integral equation theory of molecular liquids.",

keywords = "solvation, thomas graham symposium, 3DRISM , integral equation theory of molecular liquids, hydration, free energy, solubility, protein-ligand binding, thermodynamics",

author = "David Palmer",

year = "2015",

month = mar,

day = "4",

language = "English",

note = "Thomas Graham Symposium ; Conference date: 04-03-2015 Through 04-03-2015",

}

TY - CONF

T1 - Computational biomolecular design using the integral equation theory of molecular liquids

T2 - Thomas Graham Symposium

AU - Palmer, David

PY - 2015/3/4

Y1 - 2015/3/4

N2 - This speech discussed computational biomolecular design using the integral equation theory of molecular liquids.

AB - This speech discussed computational biomolecular design using the integral equation theory of molecular liquids.

KW - solvation

KW - thomas graham symposium

KW - 3DRISM

KW - integral equation theory of molecular liquids

KW - hydration

KW - free energy

KW - solubility

KW - protein-ligand binding

KW - thermodynamics

UR - http://www.strath.ac.uk/chemistry/news/

M3 - Presentation/Speech

Y2 - 4 March 2015 through 4 March 2015

ER -

Computational biomolecular design using the integral equation theory of molecular liquids: from drug discovery to bionanotechnology

Abstract

Seminar

Keywords

Other files and links

Fingerprint

Accurate hydration free energies at a wide range of temperatures from 3D-RISM

Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy

Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?

Cite this