Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Camille L. Bilodeau"'
Autor:
Steven F. Buchsbaum, Melinda L. Jue, April M. Sawvel, Chiatai Chen, Eric R. Meshot, Sei Jin Park, Marissa Wood, Kuang Jen Wu, Camille L. Bilodeau, Fikret Aydin, Tuan Anh Pham, Edmond Y. Lau, Francesco Fornasiero
Publikováno v:
Advanced Science, Vol 8, Iss 3, Pp n/a-n/a (2021)
Abstract Simulations and experiments have revealed enormous transport rates through carbon nanotube (CNT) channels when a pressure gradient drives fluid flow, but comparatively little attention has been given to concentration‐driven transport despi
Externí odkaz:
https://doaj.org/article/a95d59c1241a44c1bd49e361c0df5a13
Autor:
Brent Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen
A closed-loop, autonomous molecular discovery platform driven by integrated machine learning tools was developed to accelerate the design of molecules with desired properties. Two case studies are demonstrated on dye-like molecules, targeting absorpt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f38d13176cd6d8d45a50015c8e06887f
https://doi.org/10.26434/chemrxiv-2023-r7b01
https://doi.org/10.26434/chemrxiv-2023-r7b01
Autor:
Camille L. Bilodeau, Tommi S. Jaakkola, Thomas H. Kalantar, Regina Barzilay, Wengong Jin, Jillian A. Emerson, Hongyun Xu, Sukrit Mukhopadhyay, Klavs F. Jensen
Publikováno v:
Reaction Chemistry & Engineering. 7:297-309
While molecular discovery is critical for solving many scientific problems, the time and resource costs of experiments make it intractable to fully explore chemical space. Here, we present a generative modeling framework that proposes novel molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c87fbc9b3b1bbd4e6d2a2d62c083037
https://doi.org/10.1039/d1re00315a
https://doi.org/10.1039/d1re00315a
Autor:
Mayank Vats, Mark A. McCoy, Steven M. Cramer, David J. Roush, Mark A. Snyder, Scott A. McCallum, Camille L. Bilodeau, Ronak B. Gudhka
Publikováno v:
Langmuir. 37:12188-12203
In this study, NMR and molecular dynamics simulations were employed to study IgG1 FC binding to multimodal surfaces. Gold nanoparticles functionalized with two multimodal cation-exchange ligands (Capto and Nuvia) were synthesized and employed to carr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8bcbb6df5942fd86b3485270bbd58b98
https://doi.org/10.1021/acs.langmuir.1c02114
https://doi.org/10.1021/acs.langmuir.1c02114
Autor:
Helgi I. Ingólfsson, Camille L. Bilodeau, Delin Sun, Olaf S. Andersen, Stewart He, Felice C. Lightstone, W. F. Drew Bennett
Publikováno v:
Journal of Chemical Theory and Computation
We investigated gramicidin A (gA) subunit dimerization in lipid bilayers using microsecond-long replica-exchange umbrella sampling simulations, millisecond-long unbiased molecular dynamics simulations, and machine learning. Our simulations led to a d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a40e1c73dc0b4d2435cc2f8a4364e544
https://doi.org/10.1021/acs.jctc.0c00989
https://doi.org/10.1021/acs.jctc.0c00989
Publikováno v:
Langmuir. 36:9054-9063
Multimodal chromatography uses multiple modes of interaction such as charge, hydrophobic, or hydrogen bonding to separate proteins. Recently, we used molecular dynamics (MD) simulations to show that ligands immobilized on surfaces can interact and as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d39cd2c5610e47e0a6dda221d33ba38
https://doi.org/10.1021/acs.langmuir.0c00707
https://doi.org/10.1021/acs.langmuir.0c00707
Autor:
Ronak B, Gudhka, Mayank, Vats, Camille L, Bilodeau, Scott A, McCallum, Mark A, McCoy, David J, Roush, Mark A, Snyder, Steven M, Cramer
Publikováno v:
Langmuir : the ACS journal of surfaces and colloids. 37(41)
In this study, NMR and molecular dynamics simulations were employed to study IgG1 F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b3f83f31ca27ca9520e1104d380ac350
https://pubmed.ncbi.nlm.nih.gov/34633195
https://pubmed.ncbi.nlm.nih.gov/34633195
Autor:
Steven F. Buchsbaum, Melinda L. Jue, April M. Sawvel, Chiatai Chen, Eric R. Meshot, Sei Jin Park, Marissa Wood, Kuang Jen Wu, Camille L. Bilodeau, Fikret Aydin, Tuan Anh Pham, Edmond Y. Lau, Francesco Fornasiero
Publikováno v:
Biophysical Journal. 121:424a-425a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3f4202d502bf79b49dbe6db1009b3b4
https://doi.org/10.1016/j.bpj.2021.11.638
https://doi.org/10.1016/j.bpj.2021.11.638
Publikováno v:
Langmuir. 35:16770-16779
Multimodal chromatography is a powerful tool which uses multiple modes of interaction, such as charge and hydrophobicity, to purify protein-based therapeutics. In this work, we performed molecular dynamics simulations of a series of multimodal cation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0924b79f0de59a324dbfab151eb5c340
https://doi.org/10.1021/acs.langmuir.9b01925
https://doi.org/10.1021/acs.langmuir.9b01925
Publikováno v:
The Journal of Physical Chemistry B. 123:4833-4843
Multimodal chromatography uses small ligands with multiple modes of interaction, e.g., charged, hydrophobic or hydrogen bonding, to separate proteins from complex mixtures. The mechanism by which multimodal ligands interact with proteins is expected
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::851c2c63061f48ab78fac3b21d2bd031
https://doi.org/10.1021/acs.jpcb.9b01218
https://doi.org/10.1021/acs.jpcb.9b01218