Charge Effects on the Fibril-Forming Peptide KTVIIE: A Two-Dimensional Replica Exchange Simulation Study

Por Jeon, Joohyun, Shell, M. Scott
Publicado em 2012

Smoothing Protein Energy Landscapes by Integrating Folding Models with Structure Prediction

Por Pritchard-Bell, Ari, Shell, M. Scott
Publicado em 2011

A hybrid, bottom-up, structurally accurate, G [Formula: see text]-like coarse-grained protein model

Por Sanyal, Tanmoy, Mittal, Jeetain, Shell, M. Scott
Publicado no J Chem Phys (2019)

A Test on Peptide Stability of AMBER Force Fields with Implicit Solvation

Por Shell, M. Scott, Ritterson, Ryan, Dill, Ken A.
Publicado em 2008

Predicting Peptide Structures in Native Proteins from Physical Simulations of Fragments

Por Voelz, Vincent A., Shell, M. Scott, Dill, Ken A.
Publicado em 2009

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics

Por Petsev, Nikolai D., Leal, L. Gary, Shell, M. Scott
Publicado no J Chem Phys (2015)

Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics

Por Petsev, Nikolai D., Leal, L. Gary, Shell, M. Scott
Publicado no J Chem Phys (2016)

An Information-Theory-Based Approach for Optimal Model Reduction of Biomolecules

Por Giulini, Marco, Menichetti, Roberto, Shell, M. Scott, Potestio, Raffaello
Publicado no J Chem Theory Comput (2020)

The Protein Folding Problem

Por Dill, Ken A., Ozkan, S. Banu, Shell, M. Scott, Weikl, Thomas R.
Publicado em 2008

Exploring the landscape of model representations

Por Foley, Thomas T., Kidder, Katherine M., Shell, M. Scott, Noid, W. G.
Publicado no Proc Natl Acad Sci U S A (2020)

Blind Test of Physics-Based Prediction of Protein Structures

Por Shell, M. Scott, Ozkan, S. Banu, Voelz, Vincent, Wu, Guohong Albert, Dill, Ken A.
Publicado em 2009

Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density

Por Monroe, Jacob I., Hatch, Harold W., Mahynski, Nathan A., Shell, M. Scott, Shen, Vincent K.
Publicado no J Chem Phys (2020)

Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution

Por Monroe, Jacob I., Jiao, Sally, Davis, R. Justin, Robinson Brown, Dennis, Katz, Lynn E., Shell, M. Scott
Publicado no Proc Natl Acad Sci U S A (2021)

Surface chemical heterogeneity modulates silica surface hydration

Por Schrader, Alex M., Monroe, Jacob I., Sheil, Ryan, Dobbs, Howard A., Keller, Timothy J., Li, Yuanxin, Jain, Sheetal, Shell, M. Scott, Israelachvili, Jacob N., Han, Songi
Publicado no Proc Natl Acad Sci U S A (2018)

Development of an Optimized Activatable MMP-14 targeted SPECT Imaging Probe

Por Watkins, Gregory A., Jones, Ella Fung, Shell, M. Scott, VanBrocklin, Henry F., Pan, Mei-Hsiu, Hanrahan, Stephen M., Feng, Jin Jin, He, Jiang, Sounni, Nor Eddine, Dill, Ken A., Contag, Christopher H., Coussens, Lisa M., Franc, Benjamin L.
Publicado em 2008