Molecular dynamics simulation of the interaction of food proteins with small molecules
X Hu, Z Zeng, J Zhang, D Wu, H Li, F Geng - Food Chemistry, 2023 - Elsevier
Molecular dynamics (MD) simulation is used increasingly to explore mechanisms of
interactions and conformational relationships between food proteins and other food …
interactions and conformational relationships between food proteins and other food …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
AmberTools
AmberTools | Journal of Chemical Information and Modeling ACS ACS Publications C&EN CAS
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Research advances of molecular docking and molecular dynamic simulation in recognizing interaction between muscle proteins and exogenous additives
G Bai, Y Pan, Y Zhang, Y Li, J Wang, Y Wang, W Teng… - Food Chemistry, 2023 - Elsevier
During storage and processing, muscle proteins, eg myosin and myoglobin, will inevitably
undergo degeneration, which is thus accompanied by quality deterioration of muscle foods …
undergo degeneration, which is thus accompanied by quality deterioration of muscle foods …
Docking techniques in pharmacology: How much promising?
Docking techniques in pharmacology: How much promising? - ScienceDirect Skip to main
contentSkip to article Elsevier logo Journals & Books Search RegisterSign in View PDF …
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NAMD goes quantum: an integrative suite for hybrid simulations
Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can
be applied to studies of reaction mechanisms in locations ranging from active sites of small …
be applied to studies of reaction mechanisms in locations ranging from active sites of small …
Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy
Solvation and transport of excess protons in aqueous systems play a fundamental role in
acid-base chemistry and biochemical processes. We mapped ultrafast proton excursions …
acid-base chemistry and biochemical processes. We mapped ultrafast proton excursions …
Quantum mechanics/molecular mechanics simulations on NVIDIA and AMD graphics processing units
We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and
AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation …
AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation …
[HTML][HTML] Evaluation of estrogen receptor alpha activation by glyphosate-based herbicide constituents
The safety, including the endocrine disruptive capability, of glyphosate-based herbicides
(GBHs) is a matter of intense debate. We evaluated the estrogenic potential of glyphosate …
(GBHs) is a matter of intense debate. We evaluated the estrogenic potential of glyphosate …
Multiscale QM/MM modelling of catalytic systems with ChemShell
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …