Publications by authors named "Albert C Pan"

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Desensitization dynamics of the AMPA receptor.
Jussi Aittoniemi, Morten Ø Jensen, Albert C Pan, David E Shaw

Structure· June 2023

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Molecular Basis of Small-Molecule Binding to α-Synuclein.
Paul Robustelli, Alain Ibanez-de-Opakua, Cecily Campbell-Bezat, Fabrizio Giordanetto, Stefan Becker, Albert C Pan

J Am Chem Soc· February 2022

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Structural mechanism for Bruton's tyrosine kinase activation at the cell membrane.
Qi Wang, Yakov Pechersky, Shiori Sagawa, Albert C Pan, David E Shaw

Proc Natl Acad Sci U S A· May 2019

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Atomic-level characterization of protein-protein association.
Albert C Pan, Daniel Jacobson, Konstantin Yatsenko, Duluxan Sritharan, Thomas M Weinreich

Proc Natl Acad Sci U S A· March 2019

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Entry from the Lipid Bilayer: A Possible Pathway for Inhibition of a Peptide G Protein-Coupled Receptor by a Lipophilic Small Molecule.
Michael P Bokoch, Hyunil Jo, James R Valcourt, Yoga Srinivasan, Albert C Pan

Biochemistry· October 2018

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Atomic structure of a toxic, oligomeric segment of SOD1 linked to amyotrophic lateral sclerosis (ALS).
Smriti Sangwan, Anni Zhao, Katrina L Adams, Christina K Jayson, Michael R Sawaya, Albert C Pan

Proc Natl Acad Sci U S A· August 2017

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Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations.
Albert C Pan, Huafeng Xu, Timothy Palpant, David E Shaw

J Chem Theory Comput· July 2017

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Molecular Basis of Ligand Dissociation from the Adenosine A2A Receptor.
Dong Guo, Albert C Pan, Ron O Dror, Tamara Mocking, Rongfang Liu

Mol Pharmacol· May 2016

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Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems.
Albert C Pan, Thomas M Weinreich, Stefano Piana, David E Shaw

J Chem Theory Comput· March 2016

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Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice.
Albert C Pan, Thomas M Weinreich, Yibing Shan, Daniele P Scarpazza, David E Shaw

J Chem Theory Comput· July 2014

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Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs.
Ron O Dror, Hillary F Green, Celine Valant, David W Borhani, James R Valcourt, Albert C Pan

Nature· November 2013

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Rotational relaxation in ortho-terphenyl: using atomistic simulations to bridge theory and experiment.
Michael P Eastwood, Tarun Chitra, John M Jumper, Kim Palmo, Albert C Pan

J Phys Chem B· October 2013

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Recovery from slow inactivation in K+ channels is controlled by water molecules.
Jared Ostmeyer, Sudha Chakrapani, Albert C Pan, Eduardo Perozo, Benoît Roux

Nature· September 2013

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Molecular determinants of drug-receptor binding kinetics.
Albert C Pan, David W Borhani, Ron O Dror, David E Shaw

Drug Discov Today· July 2013

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Transitions to catalytically inactive conformations in EGFR kinase.
Yibing Shan, Anton Arkhipov, Eric T Kim, Albert C Pan, David E Shaw

Proc Natl Acad Sci U S A· April 2013

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The dynamic process of β(2)-adrenergic receptor activation.
Rie Nygaard, Yaozhong Zou, Ron O Dror, Thomas J Mildorf, Daniel H Arlow, Albert C Pan

Cell· January 2013

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Mechanism of Cd2+ coordination during slow inactivation in potassium channels.
H Raghuraman, Julio F Cordero-Morales, Vishwanath Jogini, Albert C Pan, Astrid Kollewe

Structure· August 2012

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Structure and dynamics of the M3 muscarinic acetylcholine receptor.
Andrew C Kruse, Jianxin Hu, Albert C Pan, Daniel H Arlow, Daniel M Rosenbaum

Nature· February 2012

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Thermodynamic coupling between activation and inactivation gating in potassium channels revealed by free energy molecular dynamics simulations.
Albert C Pan, Luis G Cuello, Eduardo Perozo, Benoît Roux

J Gen Physiol· December 2011

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Activation mechanism of the β2-adrenergic receptor.
Ron O Dror, Daniel H Arlow, Paul Maragakis, Thomas J Mildorf, Albert C Pan

Proc Natl Acad Sci U S A· November 2011

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Pathway and mechanism of drug binding to G-protein-coupled receptors.
Ron O Dror, Albert C Pan, Daniel H Arlow, David W Borhani, Paul Maragakis

Proc Natl Acad Sci U S A· August 2011

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On the structural basis of modal gating behavior in K(+) channels.
Sudha Chakrapani, Julio F Cordero-Morales, Vishwanath Jogini, Albert C Pan, D Marien Cortes

Nat Struct Mol Biol· January 2011

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Structural basis for the coupling between activation and inactivation gates in K(+) channels.
Luis G Cuello, Vishwanath Jogini, D Marien Cortes, Albert C Pan, Dominique G Gagnon, Sudha Chakrapani

Nature· July 2010

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Building Markov state models along pathways to determine free energies and rates of transitions.
Albert C Pan, Benoît Roux

J Chem Phys· August 2008

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Finding transition pathways using the string method with swarms of trajectories.
Albert C Pan, Deniz Sezer, Benoît Roux

J Phys Chem B· March 2008

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