On the Application of Accelerated Molecular Dynamics to Liquid Water Simulations

Por de Oliveira, César Augusto F, Hamelberg, Donald, McCammon, J. Andrew
Publicado em 2006

Coupling Accelerated Molecular Dynamics Methods with Thermodynamic Integration Simulations

Por de Oliveira, César Augusto F., Hamelberg, Donald, McCammon, J. Andrew
Publicado em 2008

Inactivating mutation in histone deacetylase 3 stabilizes its active conformation

Por Arrar, Mehrnoosh, de Oliveira, Cesar Augusto F, Andrew McCammon, J
Publicado em 2013

Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics

Por Williams, Sarah L., de Oliveira, César Augusto F., McCammon, J. Andrew
Publicado em 2010

Including Receptor Flexibility and Induced Fit Effects into the Design of MMP-2 Inhibitors

Por Durrant, Jacob D., de Oliveira, César Augusto F., McCammon, J. Andrew
Publicado em 2010

POVME: An Algorithm for Measuring Binding-Pocket Volumes

Por Durrant, Jacob D., de Oliveira, César Augusto F., McCammon, J. Andrew
Publicado em 2010

Population Based Reweighting of Scaled Molecular Dynamics

Por Sinko, William, Miao, Yinglong, de Oliveira, César Augusto F., McCammon, J. Andrew
Publicado em 2013

From Zn to Mn: The Study of Novel Manganese-binding Groups in the Search for New Drugs against Tuberculosis

Por Williams, Sarah L, de Oliveira, César Augusto F, Vazquez, H, McCammon, J Andrew
Publicado em 2011

Large-Scale Conformational Changes of Trypanosoma cruzi Proline Racemase Predicted by Accelerated Molecular Dynamics Simulation

Por de Oliveira, César Augusto F., Grant, Barry J., Zhou, Michelle, McCammon, J. Andrew
Publicado em 2011

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

Por Sinko, William, de Oliveira, César Augusto F., Pierce, Levi C. T., McCammon, J. Andrew
Publicado em 2011

Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics

Por Wang, Yi, Markwick, Phineus R. L., de Oliveira, César Augusto F., McCammon, J. Andrew
Publicado em 2011

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

Por Arrar, Mehrnoosh, de Oliveira, Cesar Augusto F., Fajer, Mikolai, Sinko, William, McCammon, J. Andrew
Publicado em 2012

Structural insight into the separate roles of inositol tetraphosphate and deacetylase-activating domain in activation of histone deacetylase 3

Por Arrar, Mehrnoosh, Turnham, Rigney, Pierce, Levi, de Oliveira, Cesar Augusto F, McCammon, J Andrew
Publicado em 2013

Thioamide Hydroxypyrothiones Supersede Amide Hydroxypyrothiones in Potency Against Anthrax Lethal Factor

Por Agrawal, Arpita, de Oliveira, César Augusto F., Cheng, Yuhui, Jacobsen, Jennifer A., McCammon, J. Andrew, Cohen, Seth M.
Publicado em 2009

From Sensors to Silencers: Quinoline- and Benzimidazole-Sulfonamides as Inhibitors for Zinc Proteases

Por Rouffet, Matthieu, de Oliveira, César Augusto F., Udi, Yael, Agrawal, Arpita, Sagi, Irit, McCammon, J. Andrew, Cohen, Seth M.
Publicado em 2010

On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations

Por Rogers, Kathleen E., Ortiz-Sánchez, Juan Manuel, Baron, Riccardo, Fajer, Mikolai, de Oliveira, César Augusto F., McCammon, J. Andrew
Publicado em 2012

Substrate-dependent dynamics of UDP-galactopyranose mutase: Implications for drug design

Por Boechi, Leonardo, de Oliveira, Cesar Augusto F, Da Fonseca, Isabel, Kizjakina, Karina, Sobrado, Pablo, Tanner, John J, McCammon, J Andrew
Publicado em 2013

Variational Implicit-Solvent Modeling of Host–Guest Binding: A Case Study on Cucurbit[7]uril|

Por Zhou, Shenggao, Rogers, Kathleen E., de Oliveira, César Augusto F., Baron, Riccardo, Cheng, Li-Tien, Dzubiella, Joachim, Li, Bo, McCammon, J. Andrew
Publicado em 2013

Antibacterial drug leads targeting isoprenoid biosynthesis

Por 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
Publicado em 2013

Drug hypersensitivity caused by alteration of the MHC-presented self-peptide repertoire

Por Ostrov, David A., Grant, Barry J., Pompeu, Yuri A., Sidney, John, Harndahl, Mikkel, Southwood, Scott, Oseroff, Carla, Lu, Shun, Jakoncic, Jean, de Oliveira, Cesar Augusto F., Yang, Lun, Mei, Hu, Shi, Leming, Shabanowitz, Jeffrey, English, A. Michelle, Wriston, Amanda, Lucas, Andrew, Phillips, Elizabeth, Mallal, Simon, Grey, Howard M., Sette, Alessandro, Hunt, Donald F., Buus, Soren, Peters, Bjoern
Publicado em 2012