Rapid parameterization of small molecules using the force field toolkit CG Mayne, J Saam, K Schulten, E Tajkhorshid, JC Gumbart Journal of computational chemistry 34 (32), 2757-2770, 2013 | 536 | 2013 |
Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation SW Fanning, CG Mayne, V Dharmarajan, KE Carlson, TA Martin, ... Elife 5, e12792, 2016 | 276 | 2016 |
Structural underpinnings of oestrogen receptor mutations in endocrine therapy resistance JA Katzenellenbogen, CG Mayne, BS Katzenellenbogen, GL Greene, ... Nature Reviews Cancer, 1, 2018 | 174 | 2018 |
Minireview: Not picking pockets: nuclear receptor alternate-site modulators (NRAMs) TW Moore, CG Mayne, JA Katzenellenbogen Molecular Endocrinology 24 (4), 683-695, 2010 | 142 | 2010 |
Adaptive multilevel splitting method for molecular dynamics calculation of benzamidine-trypsin dissociation time I Teo, CG Mayne, K Schulten, T Lelièvre Journal of chemical theory and computation 12 (6), 2983-2989, 2016 | 113 | 2016 |
All-atom molecular dynamics of virus capsids as drug targets JR Perilla, JA Hadden, BC Goh, CG Mayne, K Schulten The journal of physical chemistry letters 7 (10), 1836-1844, 2016 | 93 | 2016 |
Stapled Peptides with γ‐Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction TE Speltz, SW Fanning, CG Mayne, C Fowler, E Tajkhorshid, GL Greene, ... Angewandte Chemie International Edition 55 (13), 4252-4255, 2016 | 91 | 2016 |
Design of pathway preferential estrogens that provide beneficial metabolic and vascular effects without stimulating reproductive tissues Z Madak-Erdogan, SH Kim, P Gong, YC Zhao, H Zhang, KL Chambliss, ... Sci. Signal. 9 (429), ra53-ra53, 2016 | 90 | 2016 |
The SERM/SERD bazedoxifene disrupts ESR1 helix 12 to overcome acquired hormone resistance in breast cancer cells SW Fanning, R Jeselsohn, V Dharmarajan, CG Mayne, M Karimi, ... eLife 7, e37161, 2018 | 89 | 2018 |
Imaging progesterone receptor in breast tumors: synthesis and receptor binding affinity of fluoroalkyl-substituted analogues of tanaproget HB Zhou, JH Lee, CG Mayne, KE Carlson, JA Katzenellenbogen Journal of medicinal chemistry 53 (8), 3349-3360, 2010 | 56 | 2010 |
Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles Y Liu, A Singharoy, CG Mayne, A Sengupta, K Raghavachari, K Schulten, ... Journal of the American Chemical Society 138 (14), 4843-4851, 2016 | 53 | 2016 |
The cellular membrane as a mediator for small molecule interaction with membrane proteins CG Mayne, MJ Arcario, P Mahinthichaichan, JL Baylon, JV Vermaas, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (10), 2290-2304, 2016 | 43 | 2016 |
Atomistic models of general anesthetics for use in in silico biological studies MJ Arcario, CG Mayne, E Tajkhorshid The Journal of Physical Chemistry B 118 (42), 12075-12086, 2014 | 38 | 2014 |
A "Cross-Stitched" Peptide with Improved Helicity and Proteolytic Stability TE Speltz, CG Mayne, SW Fanning, Z Siddiqui, E Tajkhorshid, GL Greene, ... Organic & Biomolecular Chemistry, in press, 2018 | 33 | 2018 |
Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands JD Durrant, KE Carlson, TA Martin, TL Offutt, CG Mayne, ... Journal of chemical information and modeling 55 (9), 1953-1961, 2015 | 33 | 2015 |
Macromolecular Crystallography for Synthetic Abiological Molecules: Combining xMDFF and PHENIX for Structure Determination of Cyanostar Macrocycles A Singharoy, B Venkatakrishnan, Y Liu, CG Mayne, S Lee, CH Chen, ... Journal of the American Chemical Society 137 (27), 8810-8818, 2015 | 33 | 2015 |
Adamantyl antiestrogens with novel side chains reveal a spectrum of activities in suppressing estrogen receptor mediated activities in breast cancer cells J Min, VS Guillen, A Sharma, Y Zhao, Y Ziegler, P Gong, CG Mayne, ... Journal of medicinal chemistry 60 (14), 6321-6336, 2017 | 29 | 2017 |
Adaptive Multilevel Splitting in Molecular Dynamics Simulations D Aristoff, T Lelièvre, CG Mayne, I Teo ESAIM: Proceedings and Surveys 48, 215-225, 2015 | 29 | 2015 |
A membrane-embedded pathway delivers general anesthetics to two interacting binding sites in the Gloeobacter violaceus ion channel MJ Arcario, CG Mayne, E Tajkhorshid Journal of Biological Chemistry 292 (23), 9480-9492, 2017 | 26 | 2017 |
Enhancing Mn (II)-Binding and Manganese Peroxidase Activity in a Designed Cytochrome c Peroxidase through Fine-Tuning Secondary-Sphere Interactions P Hosseinzadeh, EN Mirts, TD Pfister, YG Gao, C Mayne, H Robinson, ... Biochemistry 55 (10), 1494-1502, 2016 | 23 | 2016 |