Comparative analysis of RNA 3D structure prediction methods: towards enhanced modeling of RNA–ligand interactions
Accurate RNA structure models are crucial for designing small molecule ligands that
modulate their functions. This study assesses six standalone RNA 3D structure prediction …
modulate their functions. This study assesses six standalone RNA 3D structure prediction …
Harnessing deep learning for optimization of lennard-jones parameters for the polarizable classical drude oscillator force field
P Chatterjee, MY Sengul, A Kumar… - Journal of chemical …, 2022 - ACS Publications
The outcomes of computational chemistry and biology research, including drug design, are
significantly influenced by the underlying force field (FF) used in molecular simulations …
significantly influenced by the underlying force field (FF) used in molecular simulations …
Quantum Chemical Calculations with Machine Learning for Multipolar Electrostatics Prediction in RNA: An Application to Pentose
Y Yuan, H Yan, Z Cui, Z Liu, W Su… - Journal of Chemical …, 2022 - ACS Publications
To develop a realistic electrostatic model that allows for the anisotropy of the atomic electron
density, high-rank atomic multipole moments computed by quantum chemical calculations …
density, high-rank atomic multipole moments computed by quantum chemical calculations …
Development of the Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field
P Chatterjee - 2022 - archive.hshsl.umaryland.edu
The quality of Force Fields (FF) determines accuracy of observations made through
molecular simulations. Accuracy of such simulations may be achieved by explicit inclusion of …
molecular simulations. Accuracy of such simulations may be achieved by explicit inclusion of …