Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration

por Fajer, Mikolai, Hamelberg, Donald, McCammon, J. Andrew
Publicado 2008

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 2012

Computational study of non-conductive selectivity filter conformations and C-type inactivation in a voltage-dependent potassium channel

por Li, Jing, Shen, Rong, Rohaim, Ahmed, Mendoza Uriarte, Ramon, Fajer, Mikolai, Perozo, Eduardo, Roux, Benoît
Publicado 2021

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 2012

Covalent inhibition of hAChE by organophosphates causes homodimer dissociation through long-range allosteric effects

por Blumenthal, Donald K., Cheng, Xiaolin, Fajer, Mikolai, Ho, Kwok-Yiu, Rohrer, Jacqueline, Gerlits, Oksana, Taylor, Palmer, Juneja, Puneet, Kovalevsky, Andrey, Radić, Zoran
Publicado 2021