Spontaneous Conformational Changes in the E. coli GroEL Subunit from All-Atom Molecular Dynamics Simulations

Por Sliozberg, Yelena, Abrams, Cameron F.
Publicado em 2007

Ligand Escape Pathways and (Un)Binding Free Energy Calculations for the Hexameric Insulin-Phenol Complex

Por Vashisth, Harish, Abrams, Cameron F.
Publicado em 2008

A mechanism by which binding of the broadly neutralizing antibody b12 unfolds the inner domain α1 helix in an engineered HIV-1 gp120

Por Emileh, Ali, Abrams, Cameron F.
Publicado em 2011

Energetics and mechanism of the normal-to-amyloidogenic isomerization of β2-microglobulin: On-the-fly string method calculations

Por Stober, Spencer T., Abrams, Cameron F.
Publicado em 2012

Enhanced meta-analysis of acetylcholine binding protein structures reveals conformational signatures of agonism in nicotinic receptors

Por Stober, Spencer T, Abrams, Cameron F
Publicado em 2012

A computational study of water and CO migration sites and channels inside myoglobin

Por Lapelosa, Mauro, Abrams, Cameron F.
Publicado em 2013

Transition-Path Theory Calculations on Non-Uniform Meshes in Two and Three Dimensions using Finite Elements

Por Lapelosa, Mauro, Abrams, Cameron F.
Publicado em 2013

Oxygen Pathways and Allostery in Monomeric Sarcosine Oxidase via Single-Sweep Free-Energy Reconstruction

Por Bucci, Anthony, Abrams, Cameron F.
Publicado em 2014

Large-scale conformational sampling of proteins using temperature-accelerated molecular dynamics

Por Abrams, Cameron F., Vanden-Eijnden, Eric
Publicado em 2010

All-Atom Models of the Membrane-Spanning Domain of HIV-1 gp41 from Metadynamics

Por Gangupomu, Vamshi K., Abrams, Cameron F.
Publicado em 2010

On-the-fly free energy parameterization via temperature accelerated molecular dynamics

Por Abrams, Cameron F., Vanden-Eijnden, Eric
Publicado em 2012

Dynamics of Lipids, Cholesterol, and Transmembrane α-Helices from Microsecond Molecular Dynamics Simulations

Por Baker, Michelle K., Abrams, Cameron F.
Publicado no J Phys Chem B (2014)

“DFG-Flip” in the Insulin Receptor Kinase Is Facilitated by a Helical Intermediate State of the Activation Loop

Por Vashisth, Harish, Maragliano, Luca, Abrams, Cameron F.
Publicado em 2012

Polymorphism at 129 dictates metastable conformations of the human prion protein N-terminal β-sheet

Por Paz, S. Alexis, Vanden-Eijnden, Eric, Abrams, Cameron F.
Publicado no Chem Sci (2017)

Characterization of the water defect at the HIV-1 gp41 membrane spanning domain in bilayers with and without cholesterol using molecular simulations

Por Baker, Michelle K., Gangupomu, Vamshi K., Abrams, Cameron F.
Publicado em 2014

Roles of Conserved Tryptophans in Trimerization of HIV-1 Membrane-Proximal External Regions: Implications for Virucidal Design via Alchemical Free-Energy Molecular Simulations

Por Gossert, Steven T., Parajuli, Bibek, Chaiken, Irwin, Abrams, Cameron F.
Publicado no Proteins (2018)

Specific Noncovalent Interactions Determine Optimal Structure of a Buried Ligand Moiety: QM/MM and Pure QM Modeling of Complexes of the Small-Molecule CD4 Mimetics and HIV-1 gp120

Por Moraca, Francesca, Rinaldo, David, Smith, Amos B., Abrams, Cameron F.
Publicado no ChemMedChem (2018)

Mapping Spatial Relationships between Residues in the Ligand-Binding Domain of the 5-Ht(3) Receptor Using a Molecular Ruler

Por Nyce, Heather L., Stober, Spencer T., Abrams, Cameron F., White, Michael M.
Publicado em 2010

Multiscale implementation of infinite-swap replica exchange molecular dynamics

Por Yu, Tang-Qing, Lu, Jianfeng, Abrams, Cameron F., Vanden-Eijnden, Eric
Publicado no Proc Natl Acad Sci U S A (2016)

Kinetics of O(2) Entry and Exit in Monomeric Sarcosine Oxidase via Markovian Milestoning Molecular Dynamics

Por Bucci, Anthony, Yu, Tang-Qing, Vanden-Eijnden, Eric, Abrams, Cameron F.
Publicado no J Chem Theory Comput (2016)