60 citations · 87 across the 5 of their papers we have counts for
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q-bio.BM2023★ 1 cited
Adaptive Sampling Methods for Molecular Dynamics in the Era of Machine Learning
Diego E. Kleiman, Hassan Nadeem, Diwakar Shukla
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes…
q-bio.BM2023
Billion-years old proteins show the importance of N-lobe orientation in Imatinib-kinase selectivity
Zahra Shamsi, Diwakar Shukla
The molecular origins of proteins' functions are a combinatorial search problem in the proteins' sequence space, which requires enormous resources to solve. However, evolution has…