Skip to search formSkip to main contentSkip to account menu

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… 
Wikipedia (opens in a new tab)

Related topics

Related topics

50 relations
Austin Model 1AutoDockBALL projectBindingDB

Broader (2)

BioinformaticsComputational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2007
2007
Cyclic motion and inversion of surface flow direction in a dense polymer brush under shear
Using molecular simulations, we study the properties of a polymer brush in contact with an explicit solvent under Couette and… 
2007
2007
The enhanced use of enterprise and simulation modellingtechniques to support factory changeability
Bearing in mind that activity requirements of manufacturing enterprises (MEs) can usefully be described as a network of dependent… 
2001
2001
A novel geometric embedding algorithm for efficiently generating dense polymer structures
A new algorithm for generating starting polymer structures for molecular simulations (e.g., MD) in dense phase is presented. The… 
Highly Cited
2000
Highly Cited
2000
Glycomethanethiosulfonates: powerful reagents for protein glycosylation
Highly Cited
2000
Highly Cited
2000
The structure of vanadium oxide species on γ-alumina; an in situ X-ray absorption study during catalytic oxidation
The mechanism of catalytic oxidation reactions was studied using in situ X-ray absorption spectroscopy (XAFS) over a 17.5 wt… 
1997
1997
Atomistic simulation of interfaces in materials: theory and applications
The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in… 
1988
1988
The MIDAS database system
Highly Cited
1985
Highly Cited
1985
A study of polymer/surfactant interaction at the mineral/solution interface
1981
1981
Thermodynamics of interfacial phenomena
Abstract 
Highly Cited
1977
Highly Cited
1977
DEOTERIUM MAGNETIC RESONANCE OF SOME POLYMORPHIC LIQUID CRYSTALS: THE CONFORMATION OF THE ALIPHATIC END CHAINS
Preprmt LBL~6~76 ( •• ~ TWO-WEEK LOAN COpy This is a Library Circulating Copy which may be borrowed for two weeks. For a personal… 
By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy (opens in a new tab), Terms of Service (opens in a new tab), and Dataset License (opens in a new tab)