Accounting for receptor flexibility and enhanced sampling methods in computer aided drug design

по Sinko, William, Lindert, Steffen, McCammon, J. Andrew
Опубликовано 2013

Exploring the Role of Receptor Flexibility in Structure-Based Drug Discovery

по Feixas, Ferran, Lindert, Steffen, Sinko, William, McCammon, J. Andrew
Опубликовано в: Biophys Chem (2013)

Discovery of Small Molecule Inhibitors of the PH Domain Leucine-Rich Repeat Protein Phosphatase (PHLPP) by Chemical and Virtual Screening

по Sierecki, Emma, Sinko, William, McCammon, J. Andrew, Newton, Alexandra C.
Опубликовано 2010

The wake-promoting effects of hypocretin-1 is attenuated in old rats

по Morairty, Stephen R., Wisor, Jonathan, Silveira, Kristy, Sinko, William, Kilduff, Thomas S.
Опубликовано 2009

Population Based Reweighting of Scaled Molecular Dynamics

по Sinko, William, Miao, Yinglong, de Oliveira, César Augusto F., McCammon, J. Andrew
Опубликовано 2013

Guide to Virtual Screening: Application to the Akt Phosphatase PHLPP

по Sinko, William, Sierecki, Emma, de Oliveira, César A.F., McCammon, J. Andrew
Опубликовано в: Methods Mol Biol (2012)

Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations

по Sinko, William, de Oliveira, César Augusto F., Pierce, Levi C. T., McCammon, J. Andrew
Опубликовано 2011

w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations

по Arrar, Mehrnoosh, de Oliveira, Cesar Augusto F., Fajer, Mikolai, Sinko, William, McCammon, J. Andrew
Опубликовано 2012

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

по Miao, Yinglong, Sinko, William, Pierce, Levi, Bucher, Denis, Walker, Ross C., McCammon, J. Andrew
Опубликовано 2014

Elucidating the Aβ42 Anti-Aggregation Mechanism of Action of Tramiprosate in Alzheimer’s Disease: Integrating Molecular Analytical Methods, Pharmacokinetic and Clinical Data

по Kocis, Petr, Tolar, Martin, Yu, Jeremy, Sinko, William, Ray, Soumya, Blennow, Kaj, Fillit, Howard, Hey, John A.
Опубликовано в: CNS Drugs (2017)

Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target

по Sinko, William, de Oliveira, César, Williams, Sarah, Van Wynsberghe, Adam, Durrant, Jacob D, Cao, Rong, Oldfield, Eric, McCammon, J Andrew
Опубликовано 2011

Undecaprenyl Diphosphate Synthase Inhibitors: Antibacterial Drug Leads

по Sinko, William, Wang, Yang, Zhu, Wei, Zhang, Yonghui, Feixas, Ferran, Cox, Courtney L., Mitchell, Douglas A., Oldfield, Eric, McCammon, J. Andrew
Опубликовано 2014

A Molecular Dynamics Investigation of Mycobacterium tuberculosis Prenyl Synthases: Conformational Flexibility, and Implications for Computer-Aided Drug Discovery

по Kim, M. Olivia, Feng, Xinxin, Feixas, Ferran, Zhu, Wei, Lindert, Steffen, Bogue, Shannon, Sinko, William, de Oliveira, César, Rao, Guodong, Oldfield, Eric, McCammon, J. Andrew
Опубликовано в: Chem Biol Drug Des (2014)

Antibacterial drug leads targeting isoprenoid biosynthesis

по 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
Опубликовано 2013