المؤلفون: Woods, Christopher J., Hedges, Lester O., Mulholland, Adrian J., Malaisree, Maturos, Tosco, Paolo, Loeffler, Hannes H., Suruzhon, Miroslav, Burman, Matthew, Bariami, Sofia, Bosisio, Stefano, Calabro, Gaetano, Clark, Finlay, Mey, Antonia S. J. S., Michel, Julien

المصدر: Journal of Chemical Physics; 5/28/2024, Vol. 160 Issue 20, p1-10, 10p

مصطلحات موضوعية: SIMULATION software, INFORMATION sharing, ALGORITHMS, MOLECULAR dynamics, NONPROFIT organizations, INTERNETWORKING, PYTHON programming language

المؤلفون: Matos, Guilherme Duarte Ramos, Kyu, Daisy Y, Loeffler, Hannes H, Chodera, John D, Shirts, Michael R, Mobley, David L

المصدر: Journal of Chemical & Engineering Data. 62(5)

مصطلحات موضوعية: Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Chemical Engineering, Physical chemistry, Chemical engineering

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/3bp984shTest

المؤلفون: Loeffler, Hannes H.¹ (AUTHOR) hannes.loffler@astrazeneca.com, He, Jiazhen¹ (AUTHOR), Tibo, Alessandro¹ (AUTHOR), Janet, Jon Paul¹ (AUTHOR), Voronov, Alexey¹ (AUTHOR), Mervin, Lewis H.² (AUTHOR), Engkvist, Ola¹ (AUTHOR)

المصدر: Journal of Cheminformatics. 2/21/2024, Vol. 16, p1-16. 16p.

مصطلحات موضوعية: *ARTIFICIAL intelligence, *GENERATIVE artificial intelligence, *MACHINE learning, *REINFORCEMENT learning, *OPTIMIZATION algorithms, *RECURRENT neural networks

المؤلفون: Gebbie-Rayet, James, Shannon, Gareth, Loeffler, Hannes H., Laughton, Charles A.

المصدر: Journal of Open Research Software; Vol. 4 No. 1 (2016); e1 ; 2049-9647

مصطلحات موضوعية: Remote job submission, high performance computing, HPC, molecular dynamics, MD, biosimulation, biomolecular simulation, longbow, hecbiosim, job management, automated job submission

وصف الملف: application/xml; application/pdf

العلاقة: https://account.openresearchsoftware.metajnl.com/index.php/up-j-jors/article/view/jors.95/119Test; https://account.openresearchsoftware.metajnl.com/index.php/up-j-jors/article/view/jors.95/120Test; https://account.openresearchsoftware.metajnl.com/index.php/up-j-jors/article/view/jors.95Test

الإتاحة: https://doi.org/10.5334/jors.95Test
https://account.openresearchsoftware.metajnl.com/index.php/up-j-jors/article/view/jors.95Test

المؤلفون: Loeffler, Hannes H., Winn, Martyn D.

المساهمون: UK Biotechnology and Biological Sciences Research Council

المصدر: Proteins: Structure, Function, and Bioinformatics ; volume 81, issue 11, page 1931-1943 ; ISSN 0887-3585 1097-0134

الإتاحة: https://doi.org/10.1002/prot.24339Test

المؤلفون: Tynan, Christopher J., Roberts, Selene K., Rolfe, Daniel J., Clarke, David T., Loeffler, Hannes H., Kästner, Johannes, Winn, Martyn D., Parker, Peter J., Martin-Fernandez, Marisa L.

المصدر: Molecular and Cellular Biology ; volume 31, issue 11, page 2241-2252 ; ISSN 1098-5549

الإتاحة: https://doi.org/10.1128/mcb.01431-10Test

المؤلفون: Loeffler, Hannes H., Kitao, Akio

المساهمون: Ministry of Education, Culture, Sports, Science and Technology

المصدر: Biophysical Journal ; volume 97, issue 9, page 2541-2549 ; ISSN 0006-3495

مصطلحات موضوعية: Biophysics

الإتاحة: https://doi.org/10.1016/j.bpj.2009.08.019Test
https://api.elsevier.com/content/article/PII:S0006349509013757?httpAccept=text/xmlTest
https://api.elsevier.com/content/article/PII:S0006349509013757?httpAccept=text/plainTest

المؤلفون: Loeffler, Hannes H., Rode, Bernd M.

المصدر: Journal of Computational Chemistry ; volume 24, issue 13, page 1688-1688 ; ISSN 0192-8651 1096-987X

الإتاحة: https://doi.org/10.1002/jcc.10362Test

المؤلفون: Loeffler, Hannes H., Bosisio, Stefano, Duarte Ramos Matos, Guilherme, Suh, Donghyuk, Roux, Benoit, Mobley, David L., Michel, Julien

المساهمون: Division of Chemistry, Royal Society, Division of Molecular and Cellular Biosciences, FP7 Ideas: European Research Council, Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior

المصدر: Journal of Chemical Theory and Computation ; volume 14, issue 11, page 5567-5582 ; ISSN 1549-9618 1549-9626

الإتاحة: https://doi.org/10.1021/acs.jctc.8b00544Test

المؤلفون: Loeffler, Hannes H., Bosisio, Stefano, Duarte Ramos Matos, Guilherme, Suh, Donghyuk, Roux, Benoît, Mobley, David L., Michel, Julien

الإتاحة: https://doi.org/10.26434/chemrxiv.6402425.v1Test
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73e15bdbb8900d0a37d7a/original/reproducibility-of-free-energy-calculations-across-different-molecular-simulation-software.pdfTest