Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 237,209,325 papers from all fields of science
Search
Sign In
Create Free Account
Molecular modelling
Known as:
Molecular modeling
, Molecular simulations
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used…
Expand
Wikipedia
(opens in a new tab)
Create Alert
Alert
Related topics
Related topics
50 relations
Austin Model 1
AutoDock
BALL project
BindingDB
Expand
Broader (2)
Bioinformatics
Computational chemistry
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2006
2006
Synthesis and anti-inflammatory activity of ethynylthiazoles
A. Geronikaki
,
S. Vasilevsky
,
D. Hadjipavlou-Litina
,
A. Lagunin
,
B. V. Poroikov
2006
Corpus ID: 86160957
A series of acetylene derivatives of thiazole using the Sonogashira cross-coupling method was synthesized and evaluated in vivo…
Expand
2004
2004
Phenomenological modelling of the material behaviour of carbon black-filled rubber in continuum mechanics
A. Lion
2004
Corpus ID: 138223542
This paper proposes modelling concepts to represent the Mullins effect, rate dependence and the Payne effect. As a fundamental…
Expand
2003
2003
Kinetic modeling of pilot plant photomineralization of aqueous Cibacron CR as model molecule of industrial azo dyes on titanium dioxide-immobilizing membranes
F. Ascari
,
I. R. Bellobono
,
P. M. Tozzi
2003
Corpus ID: 97784107
Highly Cited
2003
Highly Cited
2003
Molecular Modelling for Beginners
A. Hinchliffe
2003
Corpus ID: 93982414
Chapter 1: Electric charges and their properties. 1.1 Point Charges. 1.2 Coulomb's Law. 1.3 Pair wise additivity. 1.4 The…
Expand
1997
1997
Atomistic simulation of interfaces in materials: theory and applications
I. Yarovsky
1997
Corpus ID: 56360666
The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in…
Expand
1995
1995
The gas, liquid, and solid phases of dimerizing hard spheres and hard‐sphere dumbbells
R. Sear
,
G. Jackson
1995
Corpus ID: 59388330
The complete phase diagram of a model associating molecule is determined, including the gas, liquid, and solid phases, the…
Expand
1988
1988
Design features of ionophores for ion selective electrodes
E. Pretsch
,
M. Badertscher
,
M. Welti
,
T. Maruizumi
,
W. Morf
,
W. Simon
1988
Corpus ID: 31816832
Abstract
1981
1981
Thermodynamics of interfacial phenomena
D. H. Everett
1981
Corpus ID: 54739192
Abstract
1980
1980
Molecular and relative segmental order in the nematic and smectic C phases: A nuclear magnetic resonance study
P. Bos
,
A. Shetty
,
J. Doane
,
M. Neubert
1980
Corpus ID: 11838642
Order parameters expressing the molecular orientational order as well as the time average conformation of the molecule are…
Expand
Highly Cited
1977
Highly Cited
1977
DEOTERIUM MAGNETIC RESONANCE OF SOME POLYMORPHIC LIQUID CRYSTALS: THE CONFORMATION OF THE ALIPHATIC END CHAINS
S. Hsi
1977
Corpus ID: 54072900
Preprmt LBL~6~76 ( •• ~ TWO-WEEK LOAN COpy This is a Library Circulating Copy which may be borrowed for two weeks. For a personal…
Expand