Molecular dynamics simulation for all
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …
has expanded dramatically in recent years. These simulations capture the behavior of …
Bridging molecular docking to molecular dynamics in exploring ligand-protein recognition process: An overview
V Salmaso, S Moro - Frontiers in pharmacology, 2018 - frontiersin.org
Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …
1980s. Given the low computational resources of the time, the first molecular modeling …
Role of molecular dynamics and related methods in drug discovery
Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
Recent Developments in Methicillin-Resistant Staphylococcus aureus (MRSA) Treatment: A Review
Staphylococcus aureus (S. aureus) is a Gram-positive bacterium that may cause life-
threatening diseases and some minor infections in living organisms. However, it shows …
threatening diseases and some minor infections in living organisms. However, it shows …
[HTML][HTML] Computational methods in drug discovery
SP Leelananda, S Lindert - Beilstein journal of organic …, 2016 - beilstein-journals.org
The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
Protein structure-based drug design: from docking to molecular dynamics
P Śledź, A Caflisch - Current opinion in structural biology, 2018 - Elsevier
Highlights•High-throughput docking of small molecules is very successful in hit identification,
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …
[HTML][HTML] Molecular modeling in drug discovery
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
Role of computer-aided drug design in modern drug discovery
Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …
efficient identification and optimization of lead compounds. Chemical biology is mostly …
Molecular dynamics simulations and drug discovery
This review discusses the many roles atomistic computer simulations of macromolecular (for
example, protein) receptors and their associated small-molecule ligands can play in drug …
example, protein) receptors and their associated small-molecule ligands can play in drug …
Ensemble docking in drug discovery
Ensemble docking corresponds to the generation of an" ensemble" of drug target
conformations in computational structure-based drug discovery, often obtained by using …
conformations in computational structure-based drug discovery, often obtained by using …