• case-insensitive prefix search: default
  e.g., sig matches "SIGIR" as well as "signal"
• exact word search: append dollar sign ($) to word
  e.g., graph$ matches "graph", but not "graphics"
• boolean and: separate words by space
  e.g., codd model
• boolean or: connect words by pipe symbol (|)
  e.g., graph|network

Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.

found 78 matches

• 2024
• 
  Hannah M. Baumann, David L. Mobley:
  Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. J. Comput. Chem. 45(23, September): 2024-2033 (2024)
• 
  Patrick R. Fitzgerald, Anjali Dixit, Chris Zhang, David L. Mobley, Brian M. Paegel:
  Building Block-Centric Approach to DNA-Encoded Library Design. J. Chem. Inf. Model. 64(12): 4661-4672 (2024)
• 
  David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary Tresadern:
  Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. J. Chem. Inf. Model. 64(13): 5063-5076 (2024)
• 
  Benjamin Ries, Richard J. Gowers, Hannah M. Baumann, David W. H. Swenson, Michael M. Henry, James R. B. Eastwood, Irfan Alibay, David L. Mobley:
  Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy Calculations. J. Chem. Inf. Model. 64(22): 8396-8403 (2024)
• 
  Chris Zhang, Meghan Osato, David L. Mobley:
  Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State Modeling. J. Chem. Inf. Model. 64(23): 8870-8879 (2024)
• 
  Zhiyi Wu, David L. Dotson, Irfan Alibay, Bryce K. Allen, Mohammad Soroush Barhaghi, Jérôme Hénin, Thomas T. Joseph, Ian M. Kenney, Hyungro Lee, Haoxi Li, Victoria T. Lim, Shuai Liu, Domenico Marson, Pascal T. Merz, Alexander Schlaich, David L. Mobley, Michael R. Shirts, Oliver Beckstein:
  alchemlyb: the simple alchemistry library. J. Open Source Softw. 9(101): 6934 (2024)
• 
  Monica H. Swahn, Kevin B. Gittner, Matthew J. Lyons, Karen Nielsen, Kate Mobley, Rachel Culbreth, Jane Palmier, Natalie E. Johnson, Michael Matte, Anna Nabulya:
  Advancing mHealth Research in Low-Resource Settings: Young Women's Insights and Implementation Challenges with Wearable Smartwatch Devices in Uganda. Sensors 24(17): 5591 (2024)
• 
  Yuting Zhang, Boyang Liu, Karina V. Bunting, David Brind, Alexander Thorley, Andreas Karwath, Wenqi Lu, Diwei Zhou, Xiaoxia Wang, Alastair R. Mobley, Otilia Tica, Georgios V. Gkoutos, Dipak Kotecha, Jinming Duan:
  Development of Automated Neural Network Prediction for Echocardiographic Left ventricular Ejection Fraction. CoRR abs/2403.12152 (2024)
• 2023
• 
  Mary Pitman, David F. Hahn, Gary Tresadern, David L. Mobley:
  To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough. J. Chem. Inf. Model. 63(6): 1776-1793 (2023)
• 
  Chris Zhang, Mary Pitman, Anjali Dixit, Sumudu Leelananda, Henri Palacci, Meghan Lawler, Svetlana Belyanskaya, Lashadric Grady, Joe Franklin, Nicolas Tilmans, David L. Mobley:
  Building Block-Based Binding Predictions for DNA-Encoded Libraries. J. Chem. Inf. Model. 63(16): 5120-5132 (2023)
• 2022
• 
  Martin Amezcua, Jeffry Setiadi, Yunhui Ge, David L. Mobley:
  An overview of the SAMPL8 host-guest binding challenge. J. Comput. Aided Mol. Des. 36(10): 707-734 (2022)
• 
  Yunhui Ge, Oliver J. Melling, Weiming Dong, Jonathan W. Essex, David L. Mobley:
  Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo. J. Comput. Aided Mol. Des. 36(10): 767-779 (2022)
• 
  Harold Grosjean, Mehtap Isik, Anthony Aimon, David L. Mobley, John D. Chodera, Frank von Delft, Philip C. Biggin:
  SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction. J. Comput. Aided Mol. Des. 36(4): 291-311 (2022)
• 
  Lorenzo D'amore, David F. Hahn, David L. Dotson, Joshua T. Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David L. Mobley, Arjun Narayanan, Christina E. M. Schindler, William C. Swope, Pieter J. in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern:
  Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field. J. Chem. Inf. Model. 62(23): 6094-6104 (2022)
• 
  Vytautas Gapsys, David F. Hahn, Gary Tresadern, David L. Mobley, Markus Rampp, Bert L. de Groot:
  Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. J. Chem. Inf. Model. 62(5): 1172-1177 (2022)
• 
  Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, Daniel J. Cole:
  Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale. J. Chem. Inf. Model. 62(22): 5622-5633 (2022)
• 
  Robin Littlejohn, Christopher W. Bonk, Laura Schubel, Willie Horne, Kristina Mobley, Joel McAlduff, Kristen E. Miller:
  Signaling Sepsis Clinical Decision Support Pilot: Iterative Design, Implementation, and Evaluation. AMIA 2022
• 2021
• 
  Martin Amezcua, Lea El-Khoury, David L. Mobley:
  SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations. J. Comput. Aided Mol. Des. 35(1): 1-35 (2021)
• 
  Matthew N. Bahr, Aakankschit Nandkeolyar, John K. Kenna, Neysa Nevins, Luigi Da Vià, Mehtap Isik, John D. Chodera, David L. Mobley:
  Automated high throughput pK_a and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge. J. Comput. Aided Mol. Des. 35(11): 1141-1155 (2021)
• 
  Teresa Danielle Bergazin, Ido Y. Ben-Shalom, Nathan M. Lim, Sam C. Gill, Michael K. Gilson, David L. Mobley:
  Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo. J. Comput. Aided Mol. Des. 35(2): 167-177 (2021)
• 
  Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley:
  Evaluation of log P, pK_a, and log D predictions from the SAMPL7 blind challenge. J. Comput. Aided Mol. Des. 35(7): 771-802 (2021)
• 
  Jordan N. Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Y. Kyu, David L. Mobley:
  Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters. J. Comput. Aided Mol. Des. 35(3): 271-284 (2021)
• 
  Mehtap Isik, Ariën S. Rustenburg, Andrea Rizzi, Marilyn R. Gunner, David L. Mobley, John D. Chodera:
  Overview of the SAMPL6 pK_a challenge: evaluating small molecule microscopic and macroscopic pK_a predictions. J. Comput. Aided Mol. Des. 35(2): 131-166 (2021)
• 
  Yunhui Ge, David F. Hahn, David L. Mobley:
  A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations. J. Chem. Inf. Model. 61(3): 1048-1052 (2021)
• 2020
• 
  Mehtap Isik, Teresa Danielle Bergazin, Thomas Fox, Andrea Rizzi, John D. Chodera, David L. Mobley:
  Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge. J. Comput. Aided Mol. Des. 34(4): 335-370 (2020)
• 
  Mehtap Isik, Dorothy Levorse, David L. Mobley, Timothy Rhodes, John D. Chodera:
  Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge. J. Comput. Aided Mol. Des. 34(4): 405-420 (2020)
• 
  Andrea Rizzi, Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M. Henriksen, Bert L. de Groot, Zoe Cournia, Alex Dickson, Julien Michel, Michael K. Gilson, Michael R. Shirts, David L. Mobley, John D. Chodera:
  The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. J. Comput. Aided Mol. Des. 34(5): 601-633 (2020)
• 
  Sukanya Sasmal, Lea El-Khoury, David L. Mobley:
  D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors. J. Comput. Aided Mol. Des. 34(2): 163-177 (2020)
• 
  Qingyi Yang, Woodrow Burchett, Gregory S. Steeno, Shuai Liu, Mingjun Yang, David L. Mobley, Xinjun Hou:
  Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variability. J. Comput. Chem. 41(3): 247-257 (2020)
• 
  Dave Mobley, Judy Goldsmith, Brent Harrison:
  Discovering Hierarchies for Reinforcement Learning Using Data Mining. FLAIRS 2020: 392-395

skipping 48 more matches