http://orcid.org/0000-0003-3490-1969
Citations (20)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (1)
Abhibhav Sharma & Pinki Dey. (2023) Novel insights into the structural changes induced by disease-associated mutations in TDP-43: a computational approach. Journal of Biomolecular Structure and Dynamics 41:12, pages 5624-5634.
Read now
Read now
Articles from other publishers (19)
Matthew J. Burn & Paul L. A. Popelier. (2023) Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments. Journal of Chemical Theory and Computation 19:4, pages 1370-1380.
Crossref
Crossref
Soumajit Dutta, Balaji Selvam, Aditi Das & Diwakar Shukla. (2022) Mechanistic origin of partial agonism of tetrahydrocannabinol for cannabinoid receptors. Journal of Biological Chemistry 298:4, pages 101764.
Crossref
Crossref
Jiangyan Feng, Balaji Selvam & Diwakar Shukla. (2021) How do antiporters exchange substrates across the cell membrane? An atomic-level description of the complete exchange cycle in NarK. Structure 29:8, pages 922-933.e3.
Crossref
Crossref
Godfred O. Sabbih, Maame A. Korsah, Jaison Jeevanandam & Michael K. Danquah. (2020)
Biophysical analysis of
SARS‐CoV
‐2 transmission and theranostic development via N protein computational characterization
. Biotechnology Progress 37:2.
Crossref
Crossref
Caroline Desgranges & Jerome Delhommelle. (2021) Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks. Molecular Systems Design & Engineering 6:1, pages 52-65.
Crossref
Crossref
Wei Jian, David Hui & Denvid Lau. (2020) Nanoengineering in biomedicine: Current development and future perspectives. Nanotechnology Reviews 9:1, pages 700-715.
Crossref
Crossref
Jiangyan Feng & Diwakar Shukla. (2020) FingerprintContacts: Predicting Alternative Conformations of Proteins from Coevolution. The Journal of Physical Chemistry B 124:18, pages 3605-3615.
Crossref
Crossref
Nilesh Varadan Orupattur, Samir H. Mushrif & Vinay Prasad. (2020) Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods. Computational Materials Science 174, pages 109474.
Crossref
Crossref
Oliver Fleetwood, Marina A. Kasimova, Annie M. Westerlund & Lucie Delemotte. (2020) Molecular Insights from Conformational Ensembles via Machine Learning. Biophysical Journal 118:3, pages 765-780.
Crossref
Crossref
Kevin J. Cheng, Balaji Selvam, Li-Qing Chen & Diwakar Shukla. (2019) Distinct Substrate Transport Mechanism Identified in Homologous Sugar Transporters. The Journal of Physical Chemistry B 123:40, pages 8411-8418.
Crossref
Crossref
Vladimir P. Berishvili, Valentin O. Perkin, Andrew E. Voronkov, Eugene V. Radchenko, Riyaz Syed, Chittireddy Venkata Ramana Reddy, Viness Pillay, Pradeep Kumar, Yahya E. Choonara, Ahmed Kamal & Vladimir A. Palyulin. (2019) Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors. Journal of Chemical Information and Modeling 59:8, pages 3519-3532.
Crossref
Crossref
Wei Chen, Hythem Sidky & Andrew L. Ferguson. (2019) Capabilities and limitations of time-lagged autoencoders for slow mode discovery in dynamical systems. The Journal of Chemical Physics 151:6.
Crossref
Crossref
. (2019) Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods 16:8, pages 670-673.
Crossref
Crossref
Wei Chen, Hythem Sidky & Andrew L. Ferguson. (2019) Nonlinear discovery of slow molecular modes using state-free reversible VAMPnets. The Journal of Chemical Physics 150:21.
Crossref
Crossref
Zak E. Hughes, Joseph C. R. ThackerAlex L. WilsonPaul L. A. Popelier. (2018) Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models. Journal of Chemical Theory and Computation 15:1, pages 116-126.
Crossref
Crossref
Hao Geng, Fangfang Chen, Jing Ye & Fan Jiang. (2019) Applications of Molecular Dynamics Simulation in Structure Prediction of Peptides and Proteins. Computational and Structural Biotechnology Journal 17, pages 1162-1170.
Crossref
Crossref
Chuankai Zhao & Diwakar Shukla. (2018) SAXS-guided Enhanced Unbiased Sampling for Structure Determination of Proteins and Complexes. Scientific Reports 8:1.
Crossref
Crossref
Shriyaa Mittal & Diwakar Shukla. (2018) Maximizing Kinetic Information Gain of Markov State Models for Optimal Design of Spectroscopy Experiments. The Journal of Physical Chemistry B 122:48, pages 10793-10805.
Crossref
Crossref
Marc Delarue & Patrice Koehl. (2018) Combined approaches from physics, statistics, and computer science for ab initio protein structure prediction: ex unitate vires (unity is strength)?. F1000Research 7, pages 1125.
Crossref
Crossref