Water and Biological Macromolecules
نویسندگان
چکیده
1Dipartimento di Fisica and CNISM, Università di Messina, I-98166 Messina, Italy 2Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA 3Dipartimento di Scienze degli Alimenti e dell’ Ambiente, Università di Messina, I-98166 Messina, Italy 4William Fairfield Warren Distinguished Professor; Professor of Physics; Professor of Chemistry; Professor of Biomedical Engineering; Professor of Physiology, Center for Polymer Studies, Department of Physics, Boston University, Boston, MA 02215, USA
منابع مشابه
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The objective of this work is to obtain a water model for simulations of biological macromolecules in solution. A pragmatic approach is taken in which we use the same type of force field for the water as used for the solute and derive the water potential as an integral part of the ENCAD macromolecular potential.1,2 Here we describe a flexible three-centered water model (F3C), which has already ...
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Large macromolecules with hydrophobic backbones are known to assemble at the interface between immiscible liquids. This assembly is often unpredictable because of the subtle interplay among hydrophobic interactions, hydrophilic solvation, structural constraints, and the thermodynamics of adsorption. In these studies, we employ vibrational sum frequency spectroscopy and interfacial tension measu...
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X-ray and neutron crystallographic techniques provide complementary information on the structure and function of biological macromolecules. X-ray and neutron (XN) crystallographic data have been combined in a joint structure-refinement procedure that has been developed using recent advances in modern computational methodologies, including cross-validated maximum-likelihood target functions with...
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تاریخ انتشار 2013