On structural transitions, thermodynamic equilibrium, and the phase diagram of DNA and RNA duplexes under torque and tension

Por Wereszczynski, Jeff, Andricioaei, Ioan
Publicado em 2006

Free Energy Calculations Reveal Rotating-Ratchet Mechanism for DNA Supercoil Relaxation by Topoisomerase IB and its Inhibition

Por Wereszczynski, Jeff, Andricioaei, Ioan
Publicado em 2010

Effects of MacroH2A and H2A.Z on Nucleosome Dynamics as Elucidated by Molecular Dynamics Simulations

Por Bowerman, Samuel, Wereszczynski, Jeff
Publicado no Biophys J (2016)

Discerning the Catalytic Mechanism of Staphylococcus aureus Sortase A with QM/MM Free Energy Calculations

Por Shrestha, Pooja, Wereszczynski, Jeff
Publicado no J Mol Graph Model (2016)

Using Selectively Applied Accelerated Molecular Dynamics to Enhance Free Energy Calculations

Por Wereszczynski, Jeff, McCammon, J. Andrew
Publicado em 2010

Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition

Por Wereszczynski, Jeff, McCammon, J. Andrew
Publicado em 2011

Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations

Por Wereszczynski, Jeff, McCammon, J. Andrew
Publicado em 2012

Simulations of the p97 complex suggest novel conformational states of hydrolysis intermediates

Por Wereszczynski, Jeff, McCammon, J Andrew
Publicado em 2012

Comparison of Dynamics of Extracellular Accesses to the β(1) and β(2) Adrenoceptors Binding Sites Uncovers the Potential of Kinetic Basis of Antagonist Selectivity

Por Selvam, Balaji, Wereszczynski, Jeff, Tikhonova, Irina G.
Publicado em 2012

The binding mechanism, multiple binding modes, and allosteric regulation of Staphylococcus aureus Sortase A probed by molecular dynamics simulations

Por Kappel, Kalli, Wereszczynski, Jeff, Clubb, Robert T, McCammon, J Andrew
Publicado em 2012

A Multiscale Dynamic Model of DNA Supercoil Relaxation by Topoisomerase IB

Por Lillian, Todd D., Taranova, Maryna, Wereszczynski, Jeff, Andricioaei, Ioan, Perkins, N.C.
Publicado em 2011

Simulations of Biased Agonists in the β(2) Adrenergic Receptor with Accelerated Molecular Dynamics

Por Tikhonova, Irina G., Selvam, Balaji, Ivetac, Anthony, Wereszczynski, Jeff, McCammon, J. Andrew
Publicado em 2013

Free-Energy Landscape and Characteristic Forces for the Initiation of DNA Unzipping

Por Mentes, Ahmet, Florescu, Ana Maria, Brunk, Elizabeth, Wereszczynski, Jeff, Joyeux, Marc, Andricioaei, Ioan
Publicado no Biophys J (2015)

Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy

Por Lawrenz, Morgan, Wereszczynski, Jeff, Amaro, Rommie, Walker, Ross, Roitberg, Adrian, McCammon, J Andrew
Publicado em 2010

Thermodynamic integration to predict host-guest binding affinities

Por Lawrenz, Morgan, Wereszczynski, Jeff, Ortiz-Sánchez, Juan Manuel, Nichols, Sara E., McCammon, J. Andrew
Publicado em 2012

Discovery of Staphylococcus aureus Sortase A Inhibitors Using Virtual Screening and the Relaxed Complex Scheme

Por Chan, Albert H., Wereszczynski, Jeff, Amer, Brendan R., Yi, Sung Wook, Jung, Michael E., McCammon, J. Andrew, Clubb, Robert T.
Publicado em 2013

The “Lid” in the Streptococcus Pneumoniae SrtC1 Sortase Adopts a Rigid Structure that Regulates Substrate Access to the Active Site

Por Jacobitz, Alex W., Naziga, Emmanuel B., Yi, Sung Wook, McConnell, Scott A., Peterson, Robert, Jung, Michael E., Clubb, Robert T., Wereszczynski, Jeff
Publicado no J Phys Chem B (2016)

Structural and Computational Studies of the Staphylococcus aureus Sortase B-Substrate Complex Reveal a Substrate-stabilized Oxyanion Hole

Por Jacobitz, Alex W., Wereszczynski, Jeff, Yi, Sung Wook, Amer, Brendan R., Huang, Grace L., Nguyen, Angelyn V., Sawaya, Michael R., Jung, Michael E., McCammon, J. Andrew, Clubb, Robert T.
Publicado em 2014