The effective fragment model for solvation: Internal rotation in formamide
نویسندگان
چکیده
منابع مشابه
The Effective Fragment Model for Solvation: Internal Rotation in Formamide
The internal rotation of formamide with 0–5 water molecules oriented along the N–C bond has been studied by the full ab initio self‐consistent field theory and using the effective fragment (EFP) method. For each case, the EFP geometries, harmonic vibrational frequencies, rotational barriers, and intrinsic reaction coordinates for the internal rotation are found to be in excellent agreement with...
متن کاملA Model of Effective Internal Factors for SMEs’ Performance
The present research was conducted to build a conceptual model of internal effective factors of small and medium enterprises in Mazandaran Province. To accomplish the goal of the research first, a complete review of the related literature was conducted. Second, questionnaires were given to the corresponding population. Finally, the gathered data were calculated and analyzed using SPSS, Exce...
متن کاملA Model of Effective Internal Factors for SMEs’ Performance
The present research was conducted to build a conceptual model of internal effective factors of small and medium enterprises in Mazandaran Province. To accomplish the goal of the research first, a complete review of the related literature was conducted. Second, questionnaires were given to the corresponding population. Finally, the gathered data were calculated and analyzed using SPSS, Exce...
متن کاملEfficient electrostatic solvation model for protein-fragment docking.
A method is presented for the fast evaluation of the binding energy of a protein-small molecule complex with electrostatic solvation. It makes use of a fast preprocessing step based on the assumption that the main contribution to electrostatic desolvation upon ligand binding originates from the displacement of the first shell of water molecules. For a rigid protein, the precomputation of the en...
متن کاملthe search for the self in becketts theatre: waiting for godot and endgame
this thesis is based upon the works of samuel beckett. one of the greatest writers of contemporary literature. here, i have tried to focus on one of the main themes in becketts works: the search for the real "me" or the real self, which is not only a problem to be solved for beckett man but also for each of us. i have tried to show becketts techniques in approaching this unattainable goal, base...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1996
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.472909