Zobrazeno 1 - 10
of 32
pro vyhledávání: '"Apurba Bhattarai"'
Publikováno v:
Communications Biology, Vol 6, Iss 1, Pp 1-14 (2023)
Gaussian accelerated molecular dynamics (GaMD) simulations and biochemical experiments in E.Coli provide mechanistic insight into how Presenilin-1 familial Alzheimer’s disease mutations affect structural dynamics and enzyme-substrate interactions o
Externí odkaz:
https://doaj.org/article/662f47a2fd4549069b6a0b27e86c9dd0
Autor:
Ziva Vuckovic, Jinan Wang, Vi Pham, Jesse I Mobbs, Matthew J Belousoff, Apurba Bhattarai, Wessel AC Burger, Geoff Thompson, Mahmuda Yeasmin, Vindhya Nawaratne, Katie Leach, Emma T van der Westhuizen, Elham Khajehali, Yi-Lynn Liang, Alisa Glukhova, Denise Wootten, Craig W Lindsley, Andrew Tobin, Patrick Sexton, Radostin Danev, Celine Valant, Yinglong Miao, Arthur Christopoulos, David M Thal
Publikováno v:
eLife, Vol 12 (2023)
Allosteric modulation of G protein-coupled receptors (GPCRs) is a major paradigm in drug discovery. Despite decades of research, a molecular-level understanding of the general principles that govern the myriad pharmacological effects exerted by GPCR
Externí odkaz:
https://doaj.org/article/7f71dbdee2334fc988c8a96b377f0938
Publikováno v:
ACS Central Science, Vol 6, Iss 6, Pp 969-983 (2020)
Externí odkaz:
https://doaj.org/article/bbbf83652e3240fc89040e3623db3a1f
Publikováno v:
QRB Discovery, Vol 3 (2022)
Biomolecular recognition including binding of small molecules, peptides and proteins to their target receptors plays a key role in cellular function and has been targeted for therapeutic drug design. However, the high flexibility of biomolecules and
Externí odkaz:
https://doaj.org/article/a9aa78afcfe04e2cb051342648fd183c
Publikováno v:
Molecules, Vol 27, Iss 7, p 2054 (2022)
G protein-coupled receptors (GPCRs) represent the largest family of human membrane proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and A3AR, each with a unique pharmacological profile and distribution within the tissues i
Externí odkaz:
https://doaj.org/article/2fca6c551f7b4b6faf4fbcb767149d69
Autor:
Jesse I Mobbs, Vi Pham, Jinan Wang, Ziva Vuckovic, Matthew J Belousoff, Apurba Bhattarai, Wessel AC Burger, Geoff Thompson, Mahmuda Yeasmin, Vindhya Nawaratne, Katie Leach, Emma T van der Westhuizen, Elham Khajehali, Yi-Lynn Liang, Alisa Glukhova, Denise Wootten, Craig W Lindsley, Andrew Tobin, Patrick Sexton, Radostin Danev, Celine Valant, Yinglong Miao, Arthur Christopoulos, David M Thal
Publikováno v:
eLife. 12
Allosteric modulation of G protein-coupled receptors (GPCRs) is a major paradigm in drug discovery. Despite decades of research, a molecular-level understanding of the general principles that govern the myriad pharmacological effects exerted by GPCR
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a3f8c39932d4142cae5d5abc25a4480
https://doi.org/10.7554/elife.83477
https://doi.org/10.7554/elife.83477
Autor:
Apurba Bhattarai, Sujan Devkota, Hung Nguyen Do, Jinan Wang, Sanjay Bhattarai, Michael S. Wolfe, Yinglong Miao
Publikováno v:
J Am Chem Soc
The membrane-embedded γ-secretase complex processively cleaves within the transmembrane domain of amyloid precursor protein (APP) to produce 37-to-43-residue amyloid β-peptides (Aβ) of Alzheimer’s disease (AD). Despite its importance in pathogen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8975fe7e7e76c8a2d349d0c983986029
https://pubmed.ncbi.nlm.nih.gov/35544328
https://pubmed.ncbi.nlm.nih.gov/35544328
Publikováno v:
Advances and Applications in Bioinformatics and Chemistry : AABC
Biomolecular recognition such as binding of small molecules, nucleic acids, peptides and proteins to their target receptors plays key roles in cellular function and has been targeted for therapeutic drug design. Molecular dynamics (MD) is a computati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c2f01dc229dacc21bc7467ec1dc52668
https://doi.org/10.2147/aabc.s247950
https://doi.org/10.2147/aabc.s247950
Autor:
Ziva Vuckovic, Jinan Wang, Vi Pham, Jesse I. Mobbs, Matthew J. Belousoff, Apurba Bhattarai, Wessel A.C. Burger, Geoff Thompson, Mahmuda Yeasmin, Katie Leach, Emma T. van der Westhuizen, Elham Khajehali, Yi-Lynn Liang, Alisa Glukhova, Denise Wootten, Craig W. Lindsley, Andrew B. Tobin, Patrick M. Sexton, Radostin Danev, Celine Valant, Yinglong Miao, Arthur Christopoulos, David M. Thal
Allosteric modulation of G protein-coupled receptors (GPCRs) is a major paradigm in drug discovery. Despite decades of research, a molecular level understanding of the general principals that govern the myriad pharmacological effects exerted by GPCR
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c582d2c3aeeced33d04530cd651f1edd
https://doi.org/10.1101/2022.09.27.509640
https://doi.org/10.1101/2022.09.27.509640
Publikováno v:
J Chem Theory Comput
We introduce a Gaussian accelerated molecular dynamics (GaMD), Deep Learning (DL) and free energy prOfiling Workflow (GLOW) to predict molecular determinants and map free energy landscapes of biomolecules. All-atom GaMD enhanced sampling simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac94cc783fb5c671b22d814650f99fa6
https://pubmed.ncbi.nlm.nih.gov/35200019
https://pubmed.ncbi.nlm.nih.gov/35200019