المؤلفون: Melling, Oliver J, Samways, Marley L, Ge, Yunhui, Mobley, David L, Essex, Jonathan W

المصدر: Journal of Chemical Theory and Computation. 19(3)

مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Generic health relevance, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/6dh4436cTest

المؤلفون: Ge, Yunhui, Wych, David C, Samways, Marley L, Wall, Michael E, Essex, Jonathan W, Mobley, David L

المصدر: Journal of Chemical Theory and Computation. 18(3)

مصطلحات موضوعية: Binding Sites, Fluid Therapy, Ligands, Molecular Dynamics Simulation, Monte Carlo Method, Protein Binding, Thermodynamics, Water, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/10n5m9vbTest

المؤلفون: Chiang, Ying-Chih, Pártay, Livia B., Li, Guanglian, Cave-Ayland, Christopher, Samways, Marley L., Otto, Frank, Essex, Jonathan W.

مصطلحات موضوعية: Physics - Chemical Physics

الوصول الحر: http://arxiv.org/abs/1811.09707Test

المؤلفون: Samways, Marley L., Bruce Macdonald, Hannah E., Taylor, Richard D., Essex, Jonathan W.

وصف الملف: text

العلاقة: https://eprints.soton.ac.uk/475722/1/acs.jcim.2c01225.pdfTest; Samways, Marley L., Bruce Macdonald, Hannah E., Taylor, Richard D. and Essex, Jonathan W. (2023) Water networks in complexes between proteins and FDA-approved drugs. Journal of Chemical Information and Modeling, 63 (1), 387-396. (doi:10.1021/acs.jcim.2c01225 ).

الإتاحة: https://doi.org/10.1021/acs.jcim.2c01225Test
https://eprints.soton.ac.uk/475722Test/
https://eprints.soton.ac.uk/475722/1/acs.jcim.2c01225.pdfTest

المؤلفون: Melling, Oliver J., Samways, Marley L., Ge, Yunhui, Mobley, David L., Essex, Jonathan W.

وصف الملف: text

العلاقة: https://eprints.soton.ac.uk/475560/1/acs.jctc.2c00823.pdfTest; Melling, Oliver J., Samways, Marley L., Ge, Yunhui, Mobley, David L. and Essex, Jonathan W. (2023) Enhanced grand canonical sampling of occluded water sites using nonequilibrium candidate Monte Carlo. Journal of Chemical Theory and Computation, 19 (3), 1050-1062. (doi:10.1021/acs.jctc.2c00823 ).

الإتاحة: https://doi.org/10.1021/acs.jctc.2c00823Test
https://eprints.soton.ac.uk/475560Test/
https://eprints.soton.ac.uk/475560/1/acs.jctc.2c00823.pdfTest

المؤلفون: Lukauskis, Dominykas, Samways, Marley L., Aureli, Simone, Cossins, Benjamin P., Taylor, Richard D., Gervasio, Francesco Luigi

المصدر: ISSN: 1549-9596 ; Journal of chemical information and modeling, vol. 62, no. 23 (2022) p. 6209-6216.

مصطلحات موضوعية: info:eu-repo/classification/ddc/615, Drug development, Binding site

العلاقة: info:eu-repo/semantics/altIdentifier/pmid/36401553; https://archive-ouverte.unige.ch/unige:168349Test; unige:168349

الإتاحة: https://doi.org/10.1021/acs.jcim.2c01142Test
https://archive-ouverte.unige.ch/unige:168349Test

المؤلفون: Ekberg, Vilhelm, Samways, Marley L., Misini Ignjatović, Majda, Essex, Jonathan W., Ryde, Ulf

المساهمون: Engineering and Physical Sciences Research Council, Vetenskapsrådet, Knut och Alice Wallenbergs Stiftelse, Kungliga Fysiografiska Sällskapet i Lund

المصدر: ACS Physical Chemistry Au ; volume 2, issue 3, page 247-259 ; ISSN 2694-2445 2694-2445

الإتاحة: https://doi.org/10.1021/acsphyschemau.1c00052Test

المؤلفون: Samways, Marley L., Bruce Macdonald, Hannah E., Taylor, Richard D., Essex, Jonathan W.

المساهمون: Engineering and Physical Sciences Research Council

المصدر: Journal of Chemical Information and Modeling ; volume 63, issue 1, page 387-396 ; ISSN 1549-9596 1549-960X

مصطلحات موضوعية: Library and Information Sciences, Computer Science Applications, General Chemical Engineering, General Chemistry

الإتاحة: https://doi.org/10.1021/acs.jcim.2c01225Test

المؤلفون: Suruzhon, Miroslav, Samways, Marley L., Essex, Jonathan W.

المساهمون: Armacost, Kira A., Thompson, David C.

وصف الملف: text

العلاقة: https://eprints.soton.ac.uk/472528/1/Chapter_v3_clean.docxTest; Suruzhon, Miroslav, Samways, Marley L. and Essex, Jonathan W. (2021) On the issues impacting reproducibility of alchemical free energy calculations. In, Armacost, Kira A. and Thompson, David C. (eds.) Free Energy Methods in Drug Discovery: Current State and Future Directions. (ACS Symposium Series, 1397) American Chemical Society, pp. 109-125. (doi:10.1021/bk-2021-1397.ch004 ).

الإتاحة: https://doi.org/10.1021/bk-2021-1397.ch004Test
https://eprints.soton.ac.uk/472528Test/
https://eprints.soton.ac.uk/472528/1/Chapter_v3_clean.docxTest

المؤلفون: Glass, William G., Essex, Jonathan W., Fraternali, Franca, Gebbie-Rayet, James, Marzuoli, Irene, Samways, Marley L., Biggin, Philip C., Khalid, Syma

المصدر: Glass , W G , Essex , J W , Fraternali , F , Gebbie-Rayet , J , Marzuoli , I , Samways , M L , Biggin , P C & Khalid , S 2021 , Coarse-Grained Molecular Dynamics Simulations of Membrane Proteins : A Practical Guide . in Methods in Molecular Biology . Methods in Molecular Biology , vol. 2302 , pp. 253-273 . https://doi.org/10.1007/978-1-0716-1394-8_14Test

مصطلحات موضوعية: Coarse-grained, Membrane protein, Membranes, Molecular dynamics, Molecular modelling

الإتاحة: https://doi.org/10.1007/978-1-0716-1394-8_14Test
https://kclpure.kcl.ac.uk/portal/en/publications/00fcdae1-45a5-46f6-8d82-663e61d5b822Test
http://www.scopus.com/inward/record.url?scp=85104686830&partnerID=8YFLogxKTest