Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
Two decades of Martini: Better beads, broader scope
The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …
been around for nearly two decades. Originally developed for lipid‐based systems by the …
ProtGPT2 is a deep unsupervised language model for protein design
Protein design aims to build novel proteins customized for specific purposes, thereby
holding the potential to tackle many environmental and biomedical problems. Recent …
holding the potential to tackle many environmental and biomedical problems. Recent …
Protein design: From the aspect of water solubility and stability
Water solubility and structural stability are key merits for proteins defined by the primary
sequence and 3D-conformation. Their manipulation represents important aspects of the …
sequence and 3D-conformation. Their manipulation represents important aspects of the …
AI in drug discovery and its clinical relevance
The COVID-19 pandemic has emphasized the need for novel drug discovery process.
However, the journey from conceptualizing a drug to its eventual implementation in clinical …
However, the journey from conceptualizing a drug to its eventual implementation in clinical …
DBAASP v3: database of antimicrobial/cytotoxic activity and structure of peptides as a resource for development of new therapeutics
M Pirtskhalava, AA Amstrong, M Grigolava… - Nucleic acids …, 2021 - academic.oup.com
Abstract The Database of Antimicrobial Activity and Structure of Peptides (DBAASP) is an
open-access, comprehensive database containing information on amino acid sequences …
open-access, comprehensive database containing information on amino acid sequences …
Using metadynamics to explore complex free-energy landscapes
Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …
acceleration of rare events and estimation of the free energy of complex molecular systems …
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods, 2019 - nature.com
The PLUMED consortium unifies developers and contributors to PLUMED, an open-source
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
[HTML][HTML] Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS
The introduction of accelerator devices such as graphics processing units (GPUs) has had
profound impact on molecular dynamics simulations and has enabled order-of-magnitude …
profound impact on molecular dynamics simulations and has enabled order-of-magnitude …
[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 …