Spectroscopically Determined Force Field for Water Dimer: Physically Enhanced Treatment of Hydrogen Bonding in Molecular Mechanics Energy Functions

Berit Mannfors; Kim Palmo; Samuel Krimm

doi:10.1021/jp806948w

Spectroscopically Determined Force Field for Water Dimer: Physically Enhanced Treatment of Hydrogen Bonding in Molecular Mechanics Energy Functions

The Journal of Physical Chemistry A ◽

10.1021/jp806948w ◽

2008 ◽

Vol 112 (49) ◽

pp. 12667-12678 ◽

Cited By ~ 16

Author(s):

Berit Mannfors ◽

Kim Palmo ◽

Samuel Krimm

Keyword(s):

Hydrogen Bonding ◽

Force Field ◽

Molecular Mechanics ◽

Water Dimer ◽

Energy Functions

Download Full-text

Conformational analysis of the sialylalpha(23/6)N-acetyllactosamine structural element occurring in glycoproteins, by two-dimensional NOE 1H-NMR spectroscopy in combination with energy calculations by hard-sphere exo-anomeric and molecular mechanics force-field with hydrogen-bonding potential

European Journal of Biochemistry ◽

10.1111/j.1432-1033.1989.tb14504.x ◽

1989 ◽

Vol 178 (3) ◽

pp. 727-739 ◽

Cited By ~ 75

Author(s):

Jan BREG ◽

Loes M. J. KROON-BATENBURG ◽

Gerard STRECKER ◽

Jean MONTREUIL ◽

Johannes F. G. VLIEGENTHART

Keyword(s):

Hydrogen Bonding ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Force Field ◽

Molecular Mechanics ◽

Hard Sphere ◽

1H Nmr Spectroscopy ◽

Two Dimensional ◽

Structural Element ◽

Hydrogen Bonding Potential

Download Full-text

Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters

Theoretical Chemistry Accounts ◽

10.1007/s002140000147 ◽

2000 ◽

Vol 104 (3-4) ◽

pp. 247-251 ◽

Cited By ~ 5

Author(s):

Jacqueline Langlet ◽

Jacqueline Berg�s ◽

Jacqueline Caillet ◽

Jiri Kozelka

Keyword(s):

Force Field ◽

Molecular Mechanics ◽

Force Field Parameters

Download Full-text

The tetracycline: Mg2+ complex: A molecular mechanics force field

Journal of Computational Chemistry ◽

10.1002/jcc.20453 ◽

2006 ◽

Vol 27 (13) ◽

pp. 1517-1533 ◽

Cited By ~ 12

Author(s):

Alexey Aleksandrov ◽

Thomas Simonson

Keyword(s):

Force Field ◽

Molecular Mechanics

Download Full-text

Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

Journal of Chemical Theory and Computation ◽

10.1021/ct800392n ◽

2009 ◽

Vol 5 (3) ◽

pp. 530-539 ◽

Cited By ~ 32

Author(s):

Ivan Tubert-Brohman ◽

Maurus Schmid ◽

Markus Meuwly

Keyword(s):

Force Field ◽

Molecular Mechanics ◽

Organometallic Compounds ◽

Trans Influence

Download Full-text

Directional hydrogen bonding in the MM3 force field: II

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19980715)19:9<1001::aid-jcc2>3.0.co;2-u ◽

1998 ◽

Vol 19 (9) ◽

pp. 1001-1016 ◽

Cited By ~ 72

Author(s):

Jenn-Huei Lii ◽

Norman L. Allinger

Keyword(s):

Hydrogen Bonding ◽

Force Field ◽

Mm3 Force Field

Download Full-text

AFMM: A molecular mechanics force field vibrational parametrization program

Computer Physics Communications ◽

10.1016/j.cpc.2004.12.005 ◽

2005 ◽

Vol 167 (1) ◽

pp. 34-42 ◽

Cited By ~ 27

Author(s):

A.C. Vaiana ◽

Z. Cournia ◽

I.B. Costescu ◽

J.C. Smith

Keyword(s):

Force Field ◽

Molecular Mechanics

Download Full-text

Modeling of Nucleic Acid Complexes with Cationic Ligands: A Specialized Molecular Mechanics Force Field and Its Application

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.1991.10507875 ◽

1991 ◽

Vol 8 (6) ◽

pp. 1119-1145 ◽

Cited By ~ 29

Author(s):

James M. Veal ◽

W. David Wilson

Keyword(s):

Nucleic Acid ◽

Force Field ◽

Molecular Mechanics

Download Full-text

A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.032675399 ◽

2002 ◽

Vol 99 (4) ◽

pp. 1937-1942 ◽

Cited By ~ 90

Author(s):

A. Liwo ◽

P. Arlukowicz ◽

C. Czaplewski ◽

S. Oldziej ◽

J. Pillardy ◽

...

Keyword(s):

Potential Energy ◽

Force Field ◽

Energy Landscape ◽

Hierarchical Design ◽

Energy Functions ◽

Potential Energy Functions ◽

Potential Energy Landscape

Download Full-text

Hydrogen Bonding Interactions of Covalently Bonded Fluorine Atoms: From Crystallographic Data to a New Angular Function in the GRID Force Field

Journal of Medicinal Chemistry ◽

10.1021/jm0498349 ◽

2004 ◽

Vol 47 (21) ◽

pp. 5114-5125 ◽

Cited By ~ 152

Author(s):

Emanuele Carosati ◽

Simone Sciabola ◽

Gabriele Cruciani

Keyword(s):

Hydrogen Bonding ◽

Force Field ◽

Crystallographic Data ◽

Angular Function ◽

Hydrogen Bonding Interactions ◽

Covalently Bonded

Download Full-text

Molecular mechanics. The MM3 force field for hydrocarbons. 2. Vibrational frequencies and thermodynamics

Journal of the American Chemical Society ◽

10.1021/ja00205a002 ◽

1989 ◽

Vol 111 (23) ◽

pp. 8566-8575 ◽

Cited By ~ 451

Author(s):

Jenn Huei Lii ◽

Norman L. Allinger

Keyword(s):

Force Field ◽

Molecular Mechanics ◽

Vibrational Frequencies ◽

Mm3 Force Field

Download Full-text