GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
Pronk, Sander, Páll, Szilárd, Schulz, Roland, Larsson, Per, Bjelkmar, Pär, Apostolov, Rossen, Shirts, Michael R, Smith, Jeremy C, Kasson, Peter M, van der Spoel, David, Hess, Berk, Lindahl, Erik
Published in Bioinformatics (01.04.2013)
Published in Bioinformatics (01.04.2013)
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Journal Article
Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?
Evangelista Falcon, Wilfredo, Ellingson, Sally R, Smith, Jeremy C, Baudry, Jerome
Published in The journal of physical chemistry. B (27.06.2019)
Published in The journal of physical chemistry. B (27.06.2019)
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Journal Article
Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network
Mohan, Mood, Demerdash, Omar, Simmons, Blake A, Smith, Jeremy C, Kidder, Michelle, Singh, Seema
Published in Green chemistry : an international journal and green chemistry resource : GC (09.05.2023)
Published in Green chemistry : an international journal and green chemistry resource : GC (09.05.2023)
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Journal Article
The Genetic Basis for Bacterial Mercury Methylation
Parks, Jerry M., Johs, Alexander, Podar, Mircea, Bridou, Romain, Hurt, Richard A., Smith, Steven D., Tomanicek, Stephen J., Qian, Yun, Brown, Steven D., Brandt, Craig C., Palumbo, Anthony V., Smith, Jeremy C., Wall, Judy D., Elias, Dwayne A., Liang, Liyuan
Published in Science (American Association for the Advancement of Science) (15.03.2013)
Published in Science (American Association for the Advancement of Science) (15.03.2013)
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Journal Article
Lateral organization, bilayer asymmetry, and inter-leaflet coupling of biological membranes
Nickels, Jonathan D., Smith, Jeremy C., Cheng, Xiaolin
Published in Chemistry and physics of lipids (01.11.2015)
Published in Chemistry and physics of lipids (01.11.2015)
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Journal Article
The Role of Histone Tails in the Nucleosome: A Computational Study
Erler, Jochen, Zhang, Ruihan, Petridis, Loukas, Cheng, Xiaolin, Smith, Jeremy C., Langowski, Jörg
Published in Biophysical journal (16.12.2014)
Published in Biophysical journal (16.12.2014)
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Journal Article
Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation
Shrestha, Utsab R., Juneja, Puneet, Zhang, Qiu, Gurumoorthy, Viswanathan, Borreguero, Jose M., Urban, Volker, Cheng, Xiaolin, Pingali, Sai Venkatesh, Smith, Jeremy C., O’Neill, Hugh M., Petridis, Loukas
Published in Proceedings of the National Academy of Sciences - PNAS (08.10.2019)
Published in Proceedings of the National Academy of Sciences - PNAS (08.10.2019)
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Journal Article
Dynamics of water bound to crystalline cellulose
O’Neill, Hugh, Pingali, Sai Venkatesh, Petridis, Loukas, He, Junhong, Mamontov, Eugene, Hong, Liang, Urban, Volker, Evans, Barbara, Langan, Paul, Smith, Jeremy C., Davison, Brian H.
Published in Scientific reports (19.09.2017)
Published in Scientific reports (19.09.2017)
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Journal Article
Dynamics of Protein and its Hydration Water: Neutron Scattering Studies on Fully Deuterated GFP
Nickels, Jonathan D., O’Neill, Hugh, Hong, Liang, Tyagi, Madhusudan, Ehlers, Georg, Weiss, Kevin L., Zhang, Qiu, Yi, Zheng, Mamontov, Eugene, Smith, Jeremy C., Sokolov, Alexei P.
Published in Biophysical journal (03.10.2012)
Published in Biophysical journal (03.10.2012)
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Journal Article
Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations
Shrestha, Utsab R., Smith, Jeremy C., Petridis, Loukas
Published in Communications biology (23.02.2021)
Published in Communications biology (23.02.2021)
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Journal Article
Unwrapping of Nucleosomal DNA Ends: A Multiscale Molecular Dynamics Study
Voltz, Karine, Trylska, Joanna, Calimet, Nicolas, Smith, Jeremy C., Langowski, Jörg
Published in Biophysical journal (22.02.2012)
Published in Biophysical journal (22.02.2012)
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Journal Article
Role of histone tails in structural stability of the nucleosome
Biswas, Mithun, Voltz, Karine, Smith, Jeremy C, Langowski, Jörg
Published in PLoS computational biology (01.12.2011)
Published in PLoS computational biology (01.12.2011)
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Journal Article
Mechanical Properties of Nanoscopic Lipid Domains
Nickels, Jonathan D, Cheng, Xiaolin, Mostofian, Barmak, Stanley, Christopher, Lindner, Benjamin, Heberle, Frederick A, Perticaroli, Stefania, Feygenson, Mikhail, Egami, Takeshi, Standaert, Robert F, Smith, Jeremy C, Myles, Dean A. A, Ohl, Michael, Katsaras, John
Published in Journal of the American Chemical Society (23.12.2015)
Published in Journal of the American Chemical Society (23.12.2015)
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