Review of electrostatic force calculation methods and their acceleration in molecular dynamics packages using graphics processors
Molecular dynamics (MD) simulations probe the conformational repertoire of
macromolecular systems using Newtonian dynamic equations. The time scales of MD …
macromolecular systems using Newtonian dynamic equations. The time scales of MD …
A comprehensive understanding of enzymatic degradation of the G-type nerve agent by phosphotriesterase: revised role of water molecules and rate-limiting product …
F Fan, Y Zheng, Y Zhang, H Zheng, J Zhong… - Acs Catalysis, 2019 - ACS Publications
Nerve agents are highly toxic organophosphorus compounds, and the wild-type
phosphotriesterase (PTE) enzyme is capable of hydrolyzing these organophosphates but …
phosphotriesterase (PTE) enzyme is capable of hydrolyzing these organophosphates but …
[HTML][HTML] Al2O3 microparticles immobilized on glassy‑carbon electrode as catalytic sites for the electrochemical oxidation and high detectability of naproxen …
AP Lima, GL Nunes, RG Franco… - Journal of …, 2021 - Elsevier
This work demonstrates that Al 2 O 3 microparticles immobilized on a glassy‑carbon
electrode (GCE) anticipate the electrochemical oxidation of naproxen in 150 mV and …
electrode (GCE) anticipate the electrochemical oxidation of naproxen in 150 mV and …
Faucets: Efficient resource allocation on the computational grid
The idea of a" computational grid" suggests that high end computational power can be
thought of as a utility, similar to electricity or water. Making this metaphor work requires a …
thought of as a utility, similar to electricity or water. Making this metaphor work requires a …
Modeling the coverage of an AFM tip by enzymes and its application in nanobiosensors
AM Amarante, GS Oliveira, CC Bueno… - Journal of Molecular …, 2014 - Elsevier
A stochastic simulation of adsorption processes was developed to simulate the coverage of
an atomic force microscope (AFM) tip with enzymes represented as rigid polyhedrons. From …
an atomic force microscope (AFM) tip with enzymes represented as rigid polyhedrons. From …
Load balancing in parallel molecular dynamics
Implementing a parallel molecular dynamics as a parallel application presents some unique
load balancing challenges. Non-uniform distribution of atoms in space, along with the need …
load balancing challenges. Non-uniform distribution of atoms in space, along with the need …
[PDF][PDF] BioCoRE: a collaboratory for structural biology
M Bhandarkar, G Budescu, WF Humphrey… - Simulation …, 1999 - academia.edu
Modern computational structural biology requires scientists to employ a wide range of tools
and techniques to solve complex problems while kee** accurate records of research …
and techniques to solve complex problems while kee** accurate records of research …
Scalable molecular dynamics for large biomolecular systems
We present an optimized parallelization scheme for molecular dynamics simulations of large
biomolecular systems, implemented in the production‐quality molecular dynamics program …
biomolecular systems, implemented in the production‐quality molecular dynamics program …
Nanobiosensor for diclofop detection based on chemically modified AFM probes
CC Bueno, AM Amarante, GS Oliveira… - IEEE Sensors …, 2014 - ieeexplore.ieee.org
Highly sensitive and selective functional nanobiobreaksensors are being developed
because they have significant applications in the sustenance and conservation of natural …
because they have significant applications in the sustenance and conservation of natural …
Molecular modeling of enzyme attachment on AFM probes
The immobilization of enzymes on atomic force microscope tip (AFM tip) surface is a crucial
step in the development of nanobiosensors to be used in detection process. In this work, an …
step in the development of nanobiosensors to be used in detection process. In this work, an …