Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Anupam A. Ojha"'
Autor:
Xandra Nuqui, Lorenzo Casalino, Ling Zhou, Mohamed Shehata, Albert Wang, Alexandra L. Tse, Anupam A. Ojha, Fiona L. Kearns, Mia A. Rosenfeld, Emily Happy Miller, Cory M. Acreman, Surl-Hee Ahn, Kartik Chandran, Jason S. McLellan, Rommie E. Amaro
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-15 (2024)
Abstract The full-length prefusion-stabilized SARS-CoV-2 spike (S) is the principal antigen of COVID-19 vaccines. Vaccine efficacy has been impacted by emerging variants of concern that accumulate most of the sequence modifications in the immunodomin
Externí odkaz:
https://doaj.org/article/a704a63cd3eb456bb8ed0bf429600777
Autor:
Anisha K. Nigam, Anupam A. Ojha, Julia G. Li, Da Shi, Vibha Bhatnagar, Kabir B. Nigam, Ruben Abagyan, Sanjay K. Nigam
Publikováno v:
Pharmaceutics, Vol 13, Iss 10, p 1720 (2021)
In patients with liver or kidney disease, it is especially important to consider the routes of metabolism and elimination of small-molecule pharmaceuticals. Once in the blood, numerous drugs are taken up by the liver for metabolism and/or biliary eli
Externí odkaz:
https://doaj.org/article/67ab79b568474328b45abe4929c23e26
Publikováno v:
Journal of Chemical Information and Modeling. 63:2469-2482
Janus kinases (JAK) are a group of proteins in the non-receptor tyrosine kinase (NRTKs) family that play a crucial role in growth, survival, and angiogenesis. They are activated by cytokines through the Janus kinase - signal transducer and activator
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d190ee1674ba04157d3e892e42a945ce
https://doi.org/10.1021/acs.jcim.2c01589
https://doi.org/10.1021/acs.jcim.2c01589
Publikováno v:
Journal of Chemical Theory and Computation. 19:1342-1359
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85d1bd12728fcda84e74f4b5444e5a0a
https://doi.org/10.1021/acs.jctc.2c00282
https://doi.org/10.1021/acs.jctc.2c00282
Publikováno v:
ACS Omega, Vol 3, Iss 7, Pp 7832-7839 (2018)
Externí odkaz:
https://doaj.org/article/e43f9a243ad84094bf2333ef32f282ee
Publikováno v:
Journal of chemical information and modeling, vol 62, iss 13
We present SEEKR2 (simulation-enabled estimation of kinetic rates version 2)─the latest iteration in the family of SEEKR programs for using multiscale simulation methods to computationally estimate the kinetics and thermodynamics of molecular proce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e23e2de3f76c3e96c6956b8cee3272b9
https://pubmed.ncbi.nlm.nih.gov/35759413
https://pubmed.ncbi.nlm.nih.gov/35759413
Autor:
Anupam A. Ojha, Rommie E. Amaro
Publikováno v:
Biophysical Journal. 122:187a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d9a8388572890866dd21cc14536f2b23
https://doi.org/10.1016/j.bpj.2022.11.1149
https://doi.org/10.1016/j.bpj.2022.11.1149
Autor:
Xandra Nuqui, Lorenzo Casalino, Mohamed Shehata, Anupam A. Ojha, Fiona L. Kearns, Mia Rosenfeld, Jason S. McLellan, Rommie E. Amaro
Publikováno v:
Biophysical Journal. 122:312a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2a5935ec27a1e5e47d4719affdc63fa
https://doi.org/10.1016/j.bpj.2022.11.1752
https://doi.org/10.1016/j.bpj.2022.11.1752
Publikováno v:
J Chem Theory Comput
Gaussian-accelerated molecular dynamics (GaMD) is a well-established enhanced sampling method for molecular dynamics simulations that effectively samples the potential energy landscape of the system by adding a boost potential, which smoothens the su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0683865235943a4e4392edddc37551d5
https://europepmc.org/articles/PMC8983023/
https://europepmc.org/articles/PMC8983023/
We present SEEKR2 (Simulation-Enabled Estimation of Kinetic Rates Version 2) – the latest iteration in the family of SEEKR programs for using multiscale simulation methods to computationally estimate the kinetics and thermodynamics of molecular pro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2796db2f820c869c32bcc86f114aae10
https://doi.org/10.33774/chemrxiv-2021-pplfs
https://doi.org/10.33774/chemrxiv-2021-pplfs