Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation von Miao, Yinglong, Sinko, William, Pierce, Levi, Bucher, Denis, Walker, Ross C, McCammon, J. Andrew

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Exploring the role of receptor flexibility in structure-based drug discovery von Feixas, Ferran, Lindert, Steffen, Sinko, William, McCammon, J. Andrew

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Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer-Aided Drug Design von Sinko, William, Lindert, Steffen, McCammon, J. Andrew

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Cathepsin C inhibition reduces neutrophil serine protease activity and improves activated neutrophil-mediated disorders von Nishibata, Yuka, Arai, Suishin, Taniguchi, Mai, Nakade, Issei, Ogawa, Hodaka, Kitano, Shota, Hosoi, Yumeka, Shindo, Ayano, Nishiyama, Ryo, Masuda, Sakiko, Nakazawa, Daigo, Tomaru, Utano, Shimizu, Takafumi, Sinko, William, Nagakura, Tadashi, Terada, Yoh, Ishizu, Akihiro

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Population Based Reweighting of Scaled Molecular Dynamics von Sinko, William, Miao, Yinglong, de Oliveira, César Augusto F, McCammon, J. Andrew

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Discovery of Small Molecule Inhibitors of the PH Domain Leucine-Rich Repeat Protein Phosphatase (PHLPP) by Chemical and Virtual Screening von Sierecki, Emma, Sinko, William, McCammon, J. Andrew, Newton, Alexandra C

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Antibacterial drug leads targeting isoprenoid biosynthesis von Zhu, Wei, Zhang, Yonghui, Sinko, William, Hensler, Mary E., Olson, Joshua, Molohon, Katie J., Lindert, Steffen, Cao, Rong, Li, Kai, Wang, Ke, Wang, Yang, Liu, Yi-Liang, Sankovsky, Anna, de Oliveira, César Augusto F., Mitchell, Douglas A., Nizet, Victor, McCammon, J. Andrew, Oldfield, Eric

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A highly selective KIT inhibitor MOD000001 suppresses IgE-mediated mast cell activation von Nakamura, Yuki, Urakami, Takeo, Ishimaru, Kayoko, Vuong Tran, Nguyen Quoc, Shimizu, Takafumi, Sinko, William, Takahashi, Taisuke, Marappan, Sivapriya, Narayanan, Kishore, Poddutoori, Ramulu, Terada, Yoh, Nakao, Atsuhito

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Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations von Sinko, William, de Oliveira, César Augusto F, Pierce, Levi C. T, McCammon, J. Andrew

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Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target von Sinko, William, de Oliveira, César, Williams, Sarah, Van Wynsberghe, Adam, Durrant, Jacob D., Cao, Rong, Oldfield, Eric, McCammon, J. Andrew

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Elucidating the Aβ42 Anti-Aggregation Mechanism of Action of Tramiprosate in Alzheimer’s Disease: Integrating Molecular Analytical Methods, Pharmacokinetic and Clinical Data von Kocis, Petr, Tolar, Martin, Yu, Jeremy, Sinko, William, Ray, Soumya, Blennow, Kaj, Fillit, Howard, Hey, John A.

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Identification of MOD000001, A Novel Highly Selective and Orally Available KIT Inhibitor Designed for Treatment of Mast Cell-Associated Disorders von Urakami, Takeo, Takahashi, Taisuke, Shimizu, Takafumi, Sinko, William, Nakamura, Yuki, Ishimaru, Kayoko, Tran, Vuong, Poddutoori, Ramulu, Narayanan, Kishore, Marappan, Sivapriya, Nakao, Atsuhito, Terada, Yoh

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MOD000001, a Novel Highly Selective and Orally Available KIT Inhibitor, Suppresses Passive Cutaneous Anaphylactic (PCA) Reaction and Food Allergy in Mice von Nakao, Atsuhito, Urakami, Takeo, Nakamura, Yuki, Ishimaru, Kayoko, Tran, Vuong, Takahashi, Taisuke, Shimizu, Takafumi, Sinko, William, Gummadi, Venkateshwar, Dhudashiya, Amit, Babu, Ravikrishna, Terada, Yoh

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Mathematical and Structural Characterization of Strong Nonadditive Structure–Activity Relationship Caused by Protein Conformational Changes von Gomez, Laurent, Xu, Rui, Sinko, William, Selfridge, Brandon, Vernier, William, Ly, Kiev, Truong, Richard, Metz, Markus, Marrone, Tami, Sebring, Kristen, Yan, Yingzhou, Appleton, Brent, Aertgeerts, Kathleen, Massari, Mark Eben, Breitenbucher, J. Guy

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Undecaprenyl Diphosphate Synthase Inhibitors: Antibacterial Drug Leads von Sinko, William, Wang, Yang, Zhu, Wei, Zhang, Yonghui, Feixas, Ferran, Cox, Courtney L, Mitchell, Douglas A, Oldfield, Eric, McCammon, J. Andrew

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w‑REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations von Arrar, Mehrnoosh, de Oliveira, Cesar Augusto F, Fajer, Mikolai, Sinko, William, McCammon, J. Andrew

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The wake-promoting effects of hypocretin-1 are attenuated in old rats von Morairty, Stephen R, Wisor, Jonathan, Silveira, Kristy, Sinko, William, Kilduff, Thomas S

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A Molecular Dynamics Investigation of Mycobacterium tuberculosis Prenyl Synthases: Conformational Flexibility and Implications for Computer-aided Drug Discovery von Kim, Meekyum Olivia, Feng, Xinxin, Feixas, Ferran, Zhu, Wei, Lindert, Steffen, Bogue, Shannon, Sinko, William, de Oliveira, César, Rao, Guodong, Oldfield, Eric, McCammon, James Andrew

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Fast and Accurate Calculation of Small Molecule Solvation Free Energies using Replica Exchange Accelerated Molecular Dynamics von Arrar, Mehrnoosh, Sinko, William, Fajer, Mikolai, Agusto, Cesar, Oliveira, F. de, McCammon, J. Andrew

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Small molecule inhibitors of PHLPP determined by chemical and virtual screening von Sierecki, Emma, Sinko, William, Mc Cammon, J. Andrew, Newton, Alexandra C

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