Structural Biology by NMR: Structure, Dynamics, and Interactions

Por Markwick, Phineus R. L., Malliavin, Thérèse, Nilges, Michael
Publicado em 2008

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

Por Bucher, Denis, Pierce, Levi C. T., McCammon, J. Andrew, Markwick, Phineus R. L.
Publicado em 2011

Adaptive Accelerated Molecular Dynamics (Ad-AMD) Revealing the Molecular Plasticity of P450cam

Por Markwick, Phineus R. L., Pierce, Levi C. T., Goodin, David B., McCammon, J. Andrew
Publicado em 2011

Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics

Por Pierce, Levi C. T., Markwick, Phineus R. L., McCammon, J. Andrew, Doltsinis, Nikos L.
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

Toward a Unified Representation of Protein Structural Dynamics in Solution

Por Markwick, Phineus R. L., Bouvignies, Guillaume, Salmon, Loic, McCammon, J. Andrew, Nilges, Michael, Blackledge, Martin
Publicado em 2009

Allosteric networks in thrombin distinguish procoagulant vs. anticoagulant activities

Por Gasper, Paul M., Fuglestad, Brian, Komives, Elizabeth A., Markwick, Phineus R. L., McCammon, J. Andrew
Publicado em 2012

Correlated Motions and Residual Frustration in Thrombin

Por Fuglestad, Brian, Gasper, Paul M., McCammon, J. Andrew, Markwick, Phineus R. L., Komives, Elizabeth A.
Publicado em 2013

Exploring the Photophysical Properties of Molecular Systems Using Excited State Accelerated ab Initio Molecular Dynamics

Por Ortiz-Sánchez, Juan Manuel, Bucher, Denis, Pierce, Levi C. T., Markwick, Phineus R. L., McCammon, J. Andrew
Publicado em 2012

The Dynamic Structure of Thrombin in Solution

Por Fuglestad, Brian, Gasper, Paul M., Tonelli, Marco, McCammon, J. Andrew, Markwick, Phineus R.L., Komives, Elizabeth A.
Publicado em 2012

Enhanced Conformational Space Sampling Improves the Prediction of Chemical Shifts in Proteins

Por Markwick, Phineus R. L., Cervantes, Carla F., Abel, Barrett L., Komives, Elizabeth A., Blackledge, Martin, McCammon, J. Andrew
Publicado em 2010

Disease-Associated Mutations Disrupt Functionally Important Regions of Intrinsic Protein Disorder

Por Vacic, Vladimir, Markwick, Phineus R. L., Oldfield, Christopher J., Zhao, Xiaoyue, Haynes, Chad, Uversky, Vladimir N., Iakoucheva, Lilia M.
Publicado em 2012

NMR reveals a dynamic allosteric pathway in thrombin

Por Handley, Lindsey D., Fuglestad, Brian, Stearns, Kyle, Tonelli, Marco, Fenwick, R. Bryn, Markwick, Phineus R. L., Komives, Elizabeth A.
Publicado no Sci Rep (2017)

Functional Dynamics of the Folded Ankyrin Repeats of IκBα Revealed by Nuclear Magnetic Resonance

Por Cervantes, Carla F., Markwick, Phineus R. L., Sue, Shih-Che, McCammon, J. Andrew, Dyson, H. Jane, Komives, Elizabeth A.
Publicado em 2009

Cobalt 1,3-Diisopropyl-1H-imidazol-2-ylidene Complexes: Synthesis, Solid-State Structures, and Quantum Chemistry Calculations

Por Vélez, Carmen L., Markwick, Phineus R. L., Holland, Ryan L., DiPasquale, Antonio G., Rheingold, Arnold L., O’Connor, Joseph M.
Publicado em 2010

Mechanism of Glycan Receptor Recognition and Specificity Switch for Avian, Swine, and Human Adapted Influenza Virus Hemagglutinins: A Molecular Dynamics Perspective

Por Newhouse, E. Irene, Xu, Dong, Markwick, Phineus R. L., Amaro, Rommie E., Pao, Hsing C., Wu, Kevin J., Alam, Maqsudul, McCammon, J. Andrew, Li, Wilfred W.
Publicado em 2009

Distinct Glycan Topology for Avian and Human Sialo-Pentasaccharide Receptor Analogues upon Binding Different Hemagglutinins: A Molecular Dynamics Perspective

Por Xu, Dong, Newhouse, E. Irene, Amaro, Rommie E., Pao, Hsing C., Cheng, Lily S., Markwick, Phineus R. L., McCammon, J. Andrew, Li, Wilfred W., Arzberger, Peter W.
Publicado em 2009

Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics**

Por Salmon, Loïc, Pierce, Levi, Grimm, Alexander, Ortega Roldan, Jose-Luis, Mollica, Luca, Jensen, Malene Ringkjøbing, van Nuland, Nico, Markwick, Phineus R L, McCammon, J Andrew, Blackledge, Martin
Publicado em 2012

Trapping the dynamic acyl carrier protein in fatty acid biosynthesis

Por Nguyen, Chi, Haushalter, Robert W., Lee, D. John, Markwick, Phineus R. L., Bruegger, Joel, Caldara-Festin, Grace, Finzel, Kara, Jackson, David R., Ishikawa, Fumihiro, O’Dowd, Bing, McCammon, J. Andrew, Opella, Stanley J., Tsai, Shiou-Chuan, Burkart, Michael D.
Publicado no Nature (2013)