Protein engineering for improving and diversifying natural product biosynthesis
Proteins found in nature have traditionally been the most frequently used biocatalysts to
produce numerous natural products ranging from commodity chemicals to pharmaceuticals …
produce numerous natural products ranging from commodity chemicals to pharmaceuticals …
Glycometabolic rearrangements--aerobic glycolysis in pancreatic cancer: causes, characteristics and clinical applications
L Cao, J Wu, X Qu, J Sheng, M Cui, S Liu… - Journal of Experimental …, 2020 - Springer
Pancreatic cancer is one of the most malignant tumors worldwide, and pancreatic ductal
adenocarcinoma is the most common type. In pancreatic cancer, glycolysis is the primary …
adenocarcinoma is the most common type. In pancreatic cancer, glycolysis is the primary …
Polarisable force fields: what do they add in biomolecular simulations?
Highlights•Induced polarisation is an essential component of biomolecular interactions like
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …
Recent developments in free energy calculations for drug discovery
The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
Recent progress in general force fields of small molecules
Recent advances in computational hardware and free energy algorithms enable a broader
application of molecular simulation of binding interactions between receptors and small …
application of molecular simulation of binding interactions between receptors and small …
AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge
As part of the SAMPL7 host–guest binding challenge, the AMOEBA force field was applied
to calculate the absolute binding free energy for 16 charged organic ammonium guests to …
to calculate the absolute binding free energy for 16 charged organic ammonium guests to …
Molecular dynamics study of the hybridization between RNA and modified oligonucleotides
MicroRNAs (miRNAs) are attractive drug candidates for many diseases as they can
modulate the expression of gene networks. Recently, we discovered that DNAs targeting …
modulate the expression of gene networks. Recently, we discovered that DNAs targeting …
Correction Schemes for Absolute Binding Free Energies Involving Lipid Bilayers
Absolute binding free-energy (ABFE) calculations are playing an increasing role in drug
design, especially as they can be performed on a range of disparate compounds and direct …
design, especially as they can be performed on a range of disparate compounds and direct …
A detailed theoretical exploration on the THR-β binding affinities and antioxidant activity of some halogenated bisphenols
SZ Gheshlaghi, A Ebrahimi, Z Faghih - Journal of Biomolecular …, 2022 - Taylor & Francis
Natural halogenated phenolic compounds are unique bioactive structures which share
features and physicochemical properties with thyroid hormones, who are essential …
features and physicochemical properties with thyroid hormones, who are essential …
[引用][C] Computational vibrational spectroscopic studies for condensed phase systems
VS Inakollu, H Yu, AJ Trevitt - 2020