Foundations of Molecular Modelling and Simulation FOMMS 2003 Keystone Resort, Colorado, USA 6–11 July 2003

2004 ◽  
Vol 102 (2) ◽  
pp. 137-137 ◽  
Author(s):  
Peter T. Cummings ◽  
George Jackson
Keyword(s):  
Molecular Modelling ◽  
Modelling And Simulation

scholarly journals Molecular modelling and simulation studies of the Mycobacterium tuberculosis multidrug efflux pump protein Rv1258c

PLoS ONE ◽  
2018 ◽  
Vol 13 (11) ◽  
pp. e0207605 ◽  
Author(s):  
Ruben Cloete ◽  
Erika Kapp ◽  
Jacques Joubert ◽  
Alan Christoffels ◽  
Sarel F. Malan
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Modelling ◽  
Efflux Pump ◽  
Modelling And Simulation ◽  
Simulation Studies ◽  
Multidrug Efflux ◽  
Multidrug Efflux Pump

scholarly journals The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

2019 ◽  
Vol 45 (14-15) ◽  
pp. 1082-1121 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec R. Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Modelling And Simulation ◽  
Metal Organic

scholarly journals Self-assembly, interfacial properties, interactions with macromolecules and molecular modelling and simulation of microbial bio-based amphiphiles (biosurfactants). A tutorial review

2021 ◽  
Author(s):  
Niki Baccile ◽  
Chloé Seyrig ◽  
Alexandre Poirier ◽  
Silvia Alonso-de Castro ◽  
Sophie L. K. W. Roelants ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Self Assembly ◽  
Interfacial Properties ◽  
Modelling And Simulation ◽  
Microbial Fermentation ◽  
Interface Properties

Amphiphiles obtained by microbial fermentation, known as biosurfactants or bioamphiphiles, are reviewed in terms of their solution experimental and theoretical self-assembly properties, interface properties and interactions with macromolecules.

scholarly journals Molecular modelling and simulation of the surface tension of real quadrupolar fluids

2015 ◽  
Vol 121 ◽  
pp. 110-117 ◽  
Author(s):  
Stephan Werth ◽  
Katrin Stöbener ◽  
Peter Klein ◽  
Karl-Heinz Küfer ◽  
Martin Horsch ◽  
...  
Keyword(s):  
Surface Tension ◽  
Molecular Modelling ◽  
Modelling And Simulation

scholarly journals Applications of the Metadata Standards

2021 ◽  
pp. 71-92
Author(s):  
Martin Thomas Horsch ◽  
Silvia Chiacchiera ◽  
Welchy Leite Cavalcanti ◽  
Björn Schembera
Keyword(s):  
Molecular Modelling ◽  
Modelling And Simulation ◽  
Semantic Heterogeneity ◽  
Metadata Standards ◽  
Overlapping Domains ◽  
Domain Ontologies

AbstractThis chapter addresses issues related to the practical use of the metadata standards, including syntactic interoperability and concrete scenarios from molecular modelling and simulation. It discusses challenges that arise from semantic heterogeneity, wherever multiple interoperability standards are concurrently employed for identical or overlapping domains of knowledge, or where domain ontologies need to be matched to top-level ontologies such as the European Materials and Modelling Ontology (EMMO).

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