Search results: Found 2

Listing 1 - 2 of 2
Sort by
Molecular Modeling in Drug Design

Authors: ---
ISBN: 9783038976141 Year: Pages: 220 DOI: 10.3390/books978-3-03897-615-8 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Science (General)
Added to DOAB on : 2019-04-05 10:34:31
License:

Loading...
Export citation

Choose an application

Abstract

This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules

Keywords

hyperlipidemia --- squalene synthase (SQS) --- molecular modeling --- drug discovery --- Traditional Chinese Medicine --- molecular dynamics simulation --- biophenols --- natural compounds --- amyloid fibrils --- Alzheimer’s disease --- ligand–protofiber interactions --- adhesion --- FimH --- rational drug design --- molecular dynamics --- molecular docking --- ligand binding --- EphA2-ephrin A1 --- PPI inhibition --- interaction energy --- in silico screening --- adenosine --- boron cluster --- adenosine receptors --- AR ligands --- aggregation --- promiscuous mechanism --- human ecto-5?-nucleotidase --- virtual screening --- enzymatic assays --- turbidimetry --- dynamic light scattering --- docking --- solvent effect --- binding affinity --- scoring function --- molecular dynamics --- target-focused pharmacophore modeling --- density-based clustering --- structure-based drug design --- AutoGrid --- grid maps --- probe energies --- method development --- steered molecular dynamics --- all-atom molecular dynamics simulation --- resultant dipole moment --- mechanical stability --- protein-peptide interactions --- molecular dynamics --- proteins --- molecular recognition --- protein protein interactions --- artificial intelligence --- deep learning --- neural networks --- property prediction --- quantitative structure-activity relationship (QSAR) --- quantitative structure-property prediction (QSPR) --- de novo design --- adenosine receptor --- metadynamics --- extracellular loops --- allosterism --- molecular dynamics --- cosolvent molecular dynamics --- drug design --- fragment screening --- docking

Mineral Surface Reactions at the Nanoscale

Author:
ISBN: 9783038978961 / 9783038978978 Year: Pages: 220 DOI: 10.3390/books978-3-03897-897-8 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Geology --- Earth Sciences
Added to DOAB on : 2019-06-26 08:44:06
License:

Loading...
Export citation

Choose an application

Abstract

Reactions at mineral surfaces are central to all geochemical processes. As minerals comprise the rocks of the Earth, the processes occurring at the mineral–aqueous fluid interface control the evolution of the rocks and hence the structure of the crust of the Earth during processes such as metamorphism, metasomatism, and weathering. In recent years focus has been concentrated on mineral surface reactions made possible through the development of advanced analytical methods such as atomic force microscopy (AFM), advanced electron microscopies (SEM and TEM), phase shift interferometry, confocal Raman spectroscopy, and advanced synchrotron-based applications, to enable mineral surfaces to be imaged and analyzed at the nanoscale. Experiments are increasingly complemented by molecular simulations to confirm or predict the results of these studies. This has enabled new and exciting possibilities to elucidate the mechanisms that govern mineral–fluid reactions. In this Special Issue, “Mineral Surface Reactions at the Nanoscale”, we present 12 contributions that highlight the role and importance of mineral surfaces in varying fields of research.

Listing 1 - 2 of 2
Sort by
Narrow your search

Publisher

MDPI - Multidisciplinary Digital Publishing Institute (2)


License

CC by-nc-nd (2)


Language

eng (2)


Year
From To Submit

2019 (2)