On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results
The properties of model solutions consisting of a solute---single curcumin molecule in water,
methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics …
methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics …
[PDF][PDF] The Construction of Two and Three Dimensional Molecular Models for the miR-31 and Its Silencer as the Triple Negative Breast Cancer Biomarkers
AA Parikesit - OnLine Journal of Biological Sciences, 2018 - researchgate.net
The Triple Negative Breast Cancer (TNBC) is considered as the most difficult Breast Cancer
type to be medicated. So far, the acceptable medication and diagnostics measure are based …
type to be medicated. So far, the acceptable medication and diagnostics measure are based …
[PDF][PDF] The Performance of a Molecular Dynamics Simulation for the Plasmodium Falciparum Enoyl-Acyl Carrier-Protein Reductase Enzyme Using Amber and GTX …
The invention of graphical processing units (GPUs) has significantly improved the speed of
long processes used in molecular dynamics (MD) to search for drug candidates to treat …
long processes used in molecular dynamics (MD) to search for drug candidates to treat …
Structural aspects of the clustering of curcumin molecules in water. Molecular dynamics computer simulation study
T Patsahan, O Pizio - arXiv preprint arXiv:2206.15290, 2022 - arxiv.org
We explore clustering of curcumin molecules in water by using the OPLS-UA model for the
enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016) and the SPC-E water model. With …
enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016) and the SPC-E water model. With …
Cloud computing model and implementation of molecular dynamics simulation using Amber and Gromacs
A Wibisono, H Suhartanto - 2012 International Conference on …, 2012 - ieeexplore.ieee.org
Molecular dynamics simulation is a simulation modeling of proteins and some chemical
compounds in the pharmaceutical field. Molecular dynamics simulations are used as a way …
compounds in the pharmaceutical field. Molecular dynamics simulations are used as a way …
The development of integrated computing platform to improve user satisfaction and cost efficiency of in silico drug discovery activities
The research on drug discovery has a long history. The research quality can be improved by
using information technology as it can be used to model many aspects inside the process …
using information technology as it can be used to model many aspects inside the process …
[PDF][PDF] Using Dedicated and Non Dedicated HPC Cluster and GPU NVIDIA Tesla C2070 Cloud computing environment to simulate Molecular Dynamics of PfENR …
Molecular Dynamics (MD) is one of processes that requires High Performance Computing
environments to complete its jobs. In the preparation of virtual screening experiments, MD is …
environments to complete its jobs. In the preparation of virtual screening experiments, MD is …
[引用][C] Performance analysis of molecular dynamics simulation of PfENR enzyme using AMBER on cluster and GPU computing environment
H Suhartanto, A Yanuar… - International …, 2014 - Advanced Institutes of Convergence …