Application of computational biology and artificial intelligence in drug design
Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …
expense. Booming computational approaches, including computational biology, computer …
Conformational dynamics of intrinsically disordered proteins regulate biomolecular condensate chemistry
Motions in biomolecules are critical for biochemical reactions. In cells, many biochemical
reactions are executed inside of biomolecular condensates formed by ultradynamic …
reactions are executed inside of biomolecular condensates formed by ultradynamic …
OPLS4: Improving force field accuracy on challenging regimes of chemical space
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug …
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug …
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
Lithium hexamethyldisilazide as electrolyte additive for efficient cycling of high-voltage non-aqueous lithium metal batteries
High-voltage lithium metal batteries suffer from poor cycling stability caused by the
detrimental effect on the cathode of the water moisture present in the non-aqueous liquid …
detrimental effect on the cathode of the water moisture present in the non-aqueous liquid …
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
The accurate calculation of protein/nucleic acid–ligand interactions or condensed phase
properties by force field-based methods require a precise description of the energetics of …
properties by force field-based methods require a precise description of the energetics of …
Potent noncovalent inhibitors of the main protease of SARS-CoV-2 from molecular sculpting of the drug perampanel guided by free energy perturbation calculations
Starting from our previous finding of 14 known drugs as inhibitors of the main protease
(Mpro) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak …
(Mpro) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak …
ProMod3—A versatile homology modelling toolbox
Computational methods for protein structure modelling are routinely used to complement
experimental structure determination, thus they help to address a broad spectrum of …
experimental structure determination, thus they help to address a broad spectrum of …
Single-phase local-high-concentration solid polymer electrolytes for lithium-metal batteries
Solid polymers are promising electrolytes for Li-metal batteries, but they have limitations:
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
Tinker 8: software tools for molecular design
The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …