Results 251 to 260 of about 33,280,657 (326)

Niemann-Pick Type C2 Proteins in Aedes aegypti: Molecular Modelling and Prediction of Their Structure-Function Relationships. [PDF]

Int J Mol Sci
Thambi PJ, Modahl CM, Kini RM.
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Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform

Molecular Simulation, 2022
We present the atomistica.online, a web application for generating input files for the ORCA molecular modelling package. atomistica.online is entirely made with the Anvil platform, which allows the development of web applications using only Python ...
Stevan Armaković, Sanja J. Armaković
semanticscholar   +1 more source

Molecular modelling of compounds used for corrosion inhibition studies: a review.

Physical Chemistry, Chemical Physics - PCCP, 2021
Molecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds.
E. Ebenso, C. Verma, L. Olasunkanmi, E. D. Akpan, D. Verma, H. Lgaz, Lei Guo, S. Kaya, M. Quraishi   +8 more
semanticscholar   +1 more source

Molecular Modelling

Molecular BioSystems, 2006
This is chapter 3 of the book Structure Based Drug Discovery (Edited by Roderick E. Hubbard) which forms part of the RSC Biomolecular Sciences series. More information about this book and the whole series is available from www.rsc.org/biomolecularsciences, email: or the RSC Sales team(sales@rsc.org).
Xavier, Barril, Robert, Soliva
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The emerging role of cloud computing in molecular modelling

Journal of Molecular Graphics and Modelling, 2013
Jean-Paul Ebejer, Garrett M Morris, Paul W Finn   +2 more
exaly   +2 more sources

Antibacterial kaolinite/urea/chlorhexidine nanocomposites: Experiment and molecular modelling

Applied Surface Science, 2014
Sylva Holesova, Marta Valaskova, Jana Madejová   +2 more
exaly   +2 more sources

Simulation Foundry: automated and F.A.I.R. molecular modelling.

Journal of Chemical Information and Modeling, 2020
The Simulation Foundry is a modular workflow for the automated creation of molecular modelling data. Molecular modelling allows for the reliable prediction of the microscopic and macroscopic properties of multicomponent systems from first principles. The
G. Gygli, J. Pleiss
semanticscholar   +1 more source

Lipophilicity in Molecular Modeling

Pharmaceutical Research, 1996
The molecular lipophilicity potential (MLP) offers a three-dimensional representation of lipophilicity, a molecular property encoding intermolecular recognition and intramolecular interactions.The interest and applications of the MLP in molecular modeling are varied, as illustrated here.The MLP is a major tool to assess the dependence of lipophilicity ...
Testa, Bernard, Carrupt, Pierre-Alain, Gaillard, Patrick, Billois, F., Weber, P.   +4 more
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Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

Molecular Simulation, 2019
Hydrogen is an appealing energy storage solution for electric vehicles due to its low environmental impact and faster recharge times compared to batteries.
N. Bobbitt, R. Snurr
semanticscholar   +1 more source

Molecular modeling of phytochrome

Journal of Theoretical Biology, 1991
Molecular models of phytochrome were generated to gain insight into structure-function relationships of this important, tetrapyrrole-containing plant protein. Molecular dynamics simulation of a 51-amino acid segment surrounding the chromophore attachment site in oat phytochrome (Cys-321) generated a folded structure.
J L, Gabriel, J K, Hoober
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