A Simple Model of Multivalent Adhesion and Its Application to Influenza Infection

por Xu, Huafeng, Shaw, David E.
Publicado 2016

The future of molecular dynamics simulations in drug discovery

por Borhani, David W., Shaw, David E.
Publicado 2011

Developing a molecular dynamics force field for both folded and disordered protein states

por Robustelli, Paul, Piana, Stefano, Shaw, David E.
Publicado 2018

Gating and modulation of an inward-rectifier potassium channel

por Jogini, Vishwanath, Jensen, Morten Ø., Shaw, David E.
Publicado 2022

Membrane Interaction of Bound Ligands Contributes to the Negative Binding Cooperativity of the EGF Receptor

por Arkhipov, Anton, Shan, Yibing, Kim, Eric T., Shaw, David E.
Publicado 2014

Characterizing Receptor Flexibility to Predict Mutations That Lead to Human Adaptation of Influenza Hemagglutinin

por Xu, Huafeng, Palpant, Timothy, Weinberger, Cody, Shaw, David E.
Publicado 2022

Assessment of the utility of contact‐based restraints in accelerating the prediction of protein structure using molecular dynamics simulations

por Raval, Alpan, Piana, Stefano, Eastwood, Michael P., Shaw, David E.
Publicado 2015

RNA force field with accuracy comparable to state-of-the-art protein force fields

por Tan, Dazhi, Piana, Stefano, Dirks, Robert M., Shaw, David E.
Publicado 2018

Atomic-level simulation of current–voltage relationships in single-file ion channels

por Jensen, Morten Ø., Jogini, Vishwanath, Eastwood, Michael P., Shaw, David E.
Publicado 2013

Fragment Hits: What do They Look Like and How do They Bind?

por Giordanetto, Fabrizio, Jin, Chentian, Willmore, Lindsay, Feher, Miklos, Shaw, David E.
Publicado 2019

Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations

por Dror, Ron O., Jensen, Morten Ø., Borhani, David W., Shaw, David E.
Publicado 2010

Her2 activation mechanism reflects evolutionary preservation of asymmetric ectodomain dimers in the human EGFR family

por Arkhipov, Anton, Shan, Yibing, Kim, Eric T, Dror, Ron O, Shaw, David E
Publicado 2013

Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane

por Wang, Qi, Pechersky, Yakov, Sagawa, Shiori, Pan, Albert C., Shaw, David E.
Publicado 2019

A dynamically coupled allosteric network underlies binding cooperativity in Src kinase

por Foda, Zachariah H., Shan, Yibing, Kim, Eric T., Shaw, David E., Seeliger, Markus A.
Publicado 2015

Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes

por Tucker, Maxwell R., Piana, Stefano, Tan, Dazhi, LeVine, Michael V., Shaw, David E.
Publicado 2022

Crystal structures of the Jak2 pseudokinase domain and the pathogenic mutant V617F

por Bandaranayake, Rajintha M., Ungureanu, Daniela, Shan, Yibing, Shaw, David E., Silvennoinen, Olli, Hubbard, Stevan R.
Publicado 2012

Atomic-level characterization of protein–protein association

por Pan, Albert C., Jacobson, Daniel, Yatsenko, Konstantin, Sritharan, Duluxan, Weinreich, Thomas M., Shaw, David E.
Publicado 2019

How does a small molecule bind at a cryptic binding site?

por Shan, Yibing, Mysore, Venkatesh P., Leffler, Abba E., Kim, Eric T., Sagawa, Shiori, Shaw, David E.
Publicado 2022

A Conserved Local Structural Motif Controls the Kinetics of PTP1B Catalysis

por Yeh, Christine Y., Izaguirre, Jesus A., Greisman, Jack B., Willmore, Lindsay, Maragakis, Paul, Shaw, David E.
Publicado 2023

Systematic Validation of Protein Force Fields against Experimental Data

por Lindorff-Larsen, Kresten, Maragakis, Paul, Piana, Stefano, Eastwood, Michael P., Dror, Ron O., Shaw, David E.
Publicado 2012