Protein research

Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface
 

Author(s): George L. Barnes, William L. Hase.
Publication year: 2009
Journal / Book title: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excerpts from the article:

Image

...

Image

Is quantum mechanics necessary for predicting binding free energy?

Author(s): Zhou, T. , Huang, D. , Caflisch, A.
Publication year: 2008
Journal / Book title: Journal of Medicinal Chemistry

Excerpt from the article:

Image

Modeling of Isotope Effects on Binding Oxamate to Lactic Dehydrogenase

Katarzyna widerek, Artur Panczakiewicz, Anna Bujacz, Grzegorz Bujacz and Piotr Paneth
Publication year: 2009
Journal / Book title: J. Phys. Chem. B

Excerpt from the article:

Image

Peptidyl epoxides extended in the P′ direction as cysteine protease inhibitors: Effect on affinity and mechanism of inhibition

Author(s): Vidonne A (Vidonne, Annick), Philp D (Philp, Douglas)1
Publication year: 2008
Journal / Book title:TETRAHEDRON

Excerpt from the article:

Image

Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals?

Authors: J. Garrec, P. Sautet, and P. Fleurat-Lessard
Publication year: 2011
Journal / Book title: J. Phys. Chem. B

Excerpt from the article:

Image

Prediction of Peptide Binding to Major Histocompatibility II Receptors with Molecular Mechanics and Semi-Empirical Quantum Mechanics Methods

Author(s): Sarah Aldulaijan, and James A. Platts
Publication year: 2012
Journal / Book title: Journal of Molecular Biochemistry

Excerpts from the article:

Image

...

 

Image

A Computational Methodology to Screen Activities of Enzyme Variants

Author(s): Martin R. Hediger, Luca De Vico, Allan Svendsen, Werner Besenmatter, and Jan H. Jensen
Publication year: 2012
Journal / Book title:

Excerpt from the article:

Image