Zobrazeno 1 - 10
of 435
pro vyhledávání: '"Shukla Diwakar"'
Autor:
Nadeem, Hassan, Shukla, Diwakar
Efficient sampling in biomolecular simulations is critical for accurately capturing the complex dynamical behaviors of biological systems. Adaptive sampling techniques aim to improve efficiency by focusing computational resources on the most relevant
Externí odkaz:
http://arxiv.org/abs/2410.15259
Ribosomally synthesized and post-translationally modified peptide (RiPP) biosynthetic enzymes often exhibit promiscuous substrate preferences that cannot be reduced to simple rules. Large language models are promising tools for predicting such peptid
Externí odkaz:
http://arxiv.org/abs/2402.15181
Peptides play a pivotal role in a wide range of biological activities through participating in up to 40% protein-protein interactions in cellular processes. They also demonstrate remarkable specificity and efficacy, making them promising candidates f
Externí odkaz:
http://arxiv.org/abs/2310.18249
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively long time
Externí odkaz:
http://arxiv.org/abs/2307.09664
Autor:
Shamsi, Zahra, Shukla, Diwakar
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 already solved this optimization problem for us, leaving behind subopt
Externí odkaz:
http://arxiv.org/abs/2303.15586
Posttranslational modifications (PTMs) are an integral component to how cells respond to perturbation. While experimental advances have enabled improved PTM identification capabilities, the same throughput for characterizing how structural changes ca
Externí odkaz:
http://arxiv.org/abs/2206.12474
Autor:
SHUKLA, DIWAKAR1 diwakarshukla@rediffmail.com, JAIN, ASTHA1 asthjain2597@gmail.com
Publikováno v:
Reliability: Theory & Applications. Sep2024, Vol. 19 Issue 3, p248-262. 15p.
Autor:
Park, Kyung Sun, Xue, Zhengyuan, Patel, Bijal B., An, Hyosung, Kwok, Justin J., Kafle, Prapti, Chen, Qian, Shukla, Diwakar, Diao, Ying
Intimately connected to the rule of life, chirality remains a long-time fascination in biology, chemistry, physics and materials science. Chiral structures, e.g., nucleic acid and cholesteric phase developed from chiral molecules are common in nature
Externí odkaz:
http://arxiv.org/abs/2107.06311
Autor:
Torres-Rodriguez, Maria Daniela, Lee, Soon Goo, Roy Choudhury, Swarup, Paul, Rabindranath, Selvam, Balaji, Shukla, Diwakar, Jez, Joseph M., Pandey, Sona
Publikováno v:
In Journal of Biological Chemistry May 2024 300(5)
Publikováno v:
In Biophysical Journal December 2024