Sara E. (Nichols) Swift
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Activation and dynamic network of the M2 muscarinic receptor
Y Miao, SE Nichols, PM Gasper, VT Metzger, JA McCammon
Proceedings of the National Academy of Sciences 110 (27), 10982-10987, 2013
Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening
SE Nichols, R Baron, AD Ivetac, JA McCammon
Journal of chemical information and modeling, 2011
Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics
Y Miao, SE Nichols, JA McCammon
Physical Chemistry Chemical Physics 16 (14), 6398-6406, 2014
Exploiting Structural Analysis, in Silico Screening, and Serendipity To Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria
T Dasgupta, P Chitnumsub, S Kamchonwongpaisan, ...
ACS chemical biology 4 (1), 29-40, 2009
Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC
MO Kim, SE Nichols, Y Wang, JA McCammon
Journal of Computer-Aided Molecular Design, 1-12, 2013
Mapping of Allosteric Druggable Sites in Activation‐Associated Conformers of the M2 Muscarinic Receptor
Y Miao, SE Nichols, JA McCammon
Chemical biology & drug design 83 (2), 237-246, 2014
Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures
SE Nichols, RA Domaoal, VV Thakur, J Tirado-Rives, KS Anderson, ...
Journal of Chemical Information and Modeling 49 (5), 1272-1279, 2009
Thermodynamic integration to predict host-guest binding affinities
M Lawrenz, J Wereszczynski, JM Ortiz-Sánchez, SE Nichols, ...
Journal of Computer-Aided Molecular Design, 1-8, 2012
Discovery of Novel Inhibitors of HIV‐1 Reverse Transcriptase Through Virtual Screening of Experimental and Theoretical Ensembles
A Ivetac, SE Swift, PL Boyer, A Diaz, J Naughton, JAT Young, SH Hughes, ...
Chemical biology & drug design 83 (5), 521-531, 2014
Rational Prediction with Molecular Dynamics for Hit Identification
SE Nichols, RV Swift, RE Amaro
Current Topics in Medicinal Chemistry 12 (18), 2002-2012, 2012
On the use of molecular dynamics receptor conformations for virtual screening.
SE Nichols, R Baron, JA McCammon
Methods in Molecular Biology (Clifton, NJ) 819, 93, 2012
Identification of potential small molecule binding pockets on Rho family GTPases
JM Ortiz-Sanchez, SE Nichols, J Sayyah, JH Brown, JA McCammon, ...
PLoS One 7 (7), e40809, 2012
A novel steroidal antiandrogen targeting wild type and mutant androgen receptors
T Andrieu, R Bertolini, SE Nichols, R Setoud, FJ Frey, ME Baker, BM Frey
Biochemical pharmacology 82 (11), 1651-1662, 2011
Investigation of the conformational dynamics of the apo A2A adenosine receptor
AD Caliman, SE Swift, Y Wang, Y Miao, JA McCammon
Protein Science 24 (6), 1004-1012, 2015
A Brief Recent History of Women in Computational Chemistry at Vertex Pharmaceuticals
G McGaughey, R Swett, S Swift, E Chudyk, K Wong
Journal of chemical information and modeling 59 (5), 1693-1696, 2019
18F‐RB390: Innovative ligand for imaging the T877A androgen receptor mutant in prostate cancer via positron emission tomography (PET)
R Bertolini, C Goepfert, T Andrieu, S Nichols, MA Walter, FJ Frey, ...
The Prostate 75 (4), 348-359, 2015
Methods of treatment for cystic fibrosis
WO Patent 2020/102346Α1, 2020
Modulators of Cystic Fibrosis Transmembrane Conductance Regulator, Pharmaceutical Compositions, Methods of Treatment, and Process for Making the Modulators
US Patent App. 20190248809A1, 2019
High-throughput methods for computer-aided drug design pertaining to flexibility, selectivity and lipophilicity
SE Nichols
Yale University, 2009
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