Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Stephen J. Fox"'
Autor:
W. F. Drew Bennett, Austen Bernardi, Tugba Nur Ozturk, Helgi I. Ingólfsson, Stephen J. Fox, Delin Sun, C. Mark Maupin
Publikováno v:
Molecules, Vol 29, Iss 15, p 3557 (2024)
Soft condensed matter is challenging to study due to the vast time and length scales that are necessary to accurately represent complex systems and capture their underlying physics. Multiscale simulations are necessary to study processes that have di
Externí odkaz:
https://doaj.org/article/8afa60ac7c714138b7c055b802866d5c
Publikováno v:
Membranes, Vol 12, Iss 4, p 350 (2022)
Characterizing the biophysical properties of bacterial membranes is critical for understanding the protective nature of the microbial envelope, interaction of biological membranes with exogenous materials, and designing new antibacterial agents. Pres
Externí odkaz:
https://doaj.org/article/5c2b1f229a764790b638d621d547e9b3
Publikováno v:
ACS Omega, Vol 3, Iss 4, Pp 4664-4673 (2018)
Externí odkaz:
https://doaj.org/article/db6a75e84eb4473598f44f5c44374b25
Autor:
Stephen J. Fox, Shilpa Yadahalli, Lauren M. Reid, Jianguo Li, Nirali Desai, Chandra S. Verma, Jonathan W. Essex, Pietro G. A. Aronica
Publikováno v:
Journal of Chemical Information and Modeling. 61:3172-3196
The evolution of antibiotic-resistant bacteria is an ongoing and troubling development that has increased the number of diseases and infections that risk going untreated. There is an urgent need to develop alternative strategies and treatments to add
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57f69817fdcbbbbf7ddbffe85eee4bb0
https://doi.org/10.1021/acs.jcim.1c00175
https://doi.org/10.1021/acs.jcim.1c00175
Autor:
Chee Keong Kwoh, Chandra S. Verma, Srinivasaraghavan Kannan, Stephen J. Fox, Matthew Nguyen, David P. Lane, Mohan R. Pradhan
Publikováno v:
Journal of Chemical Information and Modeling. 59:3316-3329
Solute-solvent interactions are critical for biomolecular stability and recognition. Explicit solvent molecular dynamics (MD) simulations are routinely used to probe such interactions. However, detailed analyses and interpretation of the hydration pa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::993b8e14d582e3143c2e336915acd07a
https://doi.org/10.1021/acs.jcim.8b00453
https://doi.org/10.1021/acs.jcim.8b00453
Publikováno v:
ACS Omega, Vol 3, Iss 4, Pp 4664-4673 (2018)
ACS Omega
ACS Omega
When using non-natural amino acids in computational simulations of proteins, it is necessary to ensure appropriate parameterization of the new amino acids toward the creation of appropriate input files. In particular, the charges on the atoms may hav
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7474077373ea3789f39e3d4a39306d69
https://doi.org/10.1021/acsomega.8b00438
https://doi.org/10.1021/acsomega.8b00438
Publikováno v:
Journal of chemical information and modeling. 59(6)
The emergence of resistance against drugs that inhibit a particular protein is a major problem in targeted therapy. There is a clear need for rigorous methods to predict the likelihood of specific drug-resistance mutations arising in response to the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c54ef972e970f3b300b962673dc90856
https://pubmed.ncbi.nlm.nih.gov/31099565
https://pubmed.ncbi.nlm.nih.gov/31099565
Autor:
Srinivasaraghavan Kannan, Arumay Pal, Matthew Nguyen, Yaw Sing Tan, Stephen J. Fox, Jianguo Li, Zahra Ouaray, Shilpa Yadahalli
Publikováno v:
Current Pharmaceutical Design. 22:3585-3600
Discovery of new therapeutics is a very challenging, expensive and time-consuming process. With the number of approved drugs declining steadily, combined with increasing costs, a rational approach is needed to facilitate, expedite and streamline the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d14f86655349683ce8b13f789808e80d
https://doi.org/10.2174/1381612822666160425120507
https://doi.org/10.2174/1381612822666160425120507
Autor:
Navin Kumar Verma, Sriram Harini, Christo Eugene, Seeram Ramakrishna, Eunice Tze Leng Goh, Rajamani Lakshminarayanan, Xian Jun Loh, Shyam S. Chaurasia, Chandra S. Verma, Roger W. Beuerman, Chetna Dhand, Mobashar Hussain Urf Turabe Fazil, Rayne R. Lim, Stephen J. Fox, Mayandi Venkatesh
Publikováno v:
Acta Biomaterialia. 37:155-164
We report here structure-property relationship between linear and branched polyethylene imines by examining their antimicrobial activities against wide range of pathogens. Both the polymers target the cytoplasmic membrane of bacteria and yeasts, elic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d24ea00ad35e724ea5ad7eadabb23607
https://doi.org/10.1016/j.actbio.2016.04.015
https://doi.org/10.1016/j.actbio.2016.04.015
Publikováno v:
The journal of physical chemistry. B. 122(37)
Peptides are promising drug candidates with advantageous therapeutic properties. However, their inherent flexibility makes the development of structure-activity relationships difficult. Molecular dynamics simulations have been widely used to study pe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5996a24b986ba55e826f21eccb241a7
https://pubmed.ncbi.nlm.nih.gov/30114909
https://pubmed.ncbi.nlm.nih.gov/30114909