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Structure of APP-C991-99 and implications for role of extra-membrane domains in function and oligomerization.
George A. Pantelopulos, John E. Straub, David Thirumalai, and Yuji Sugita.
BBA Biomembr., doi:10.1016/j.bbamem.2018.04.002 (2018).
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Critical size dependence of domain formation observed in coarse-grained simulations of bilayers composed of ternary lipid mixtures.
George A. Pantelopulos, Tetsuro Nagai, Asanga Bandara, Afra Panahi, and John E. Straub.
J. Chem. Phys., 147, 095101 (2017).
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Bridging microscopic and macroscopic mechanisms of p53-MDM2 Binding with kinetic network models.
Guangfeng Zhou, George A. Pantelopulos, Sudipto Mukherjee, and Vincent A. Voelz.
Biophys. J., 113, 785-793 (2017).
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Exploring the structure and stability of cholesterol dimer formation in multicomponent lipid bilayers.
Asanga Bandara, Afra Panahi, George A. Pantelopulos, and John E. Straub.
J. Comput. Chem., 38, 1479-1488 (2017).
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On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics.
Tetsuro Nagai, George A. Pantelopulos, Takuya Takahashi, and John E. Straub.
J. Comput. Chem., 37, 2017-2028 (2016).
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Specific binding of cholesterol to C99 domain of amyloid precursor protein depends critically on charge state of protein.
Afra Panahi, Asanga Bandara, George A. Pantelopulos, and John E. Straub.
J. Phys. Chem. Lett., 7, 3535-3541 (2016).
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Markov models of the apo-MDM2 lid region reveal diffuse yet two-state binding dynamics and receptor poses for computational docking.
Sudipto Mukherjee, George A. Pantelopulos, and Vincent A. Voelz.
J. Phys. Chem. Lett., 6, 31631 (2016).
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Microsecond simulations of MDM2 and its complex with p53 yield insight into force field accuracy and conformational dynamics.
George A. Pantelopulos, Sudipto Mukherjee, and Vincent A. Voelz.
Proteins Struct. Funct. Bioinforma., 83, 1665-1676 (2015).
