2P044 Fast numerical calculation of molecular surface area, volume and solvation free energy

Seibutsu Butsuri ◽

10.2142/biophys.44.s120_4 ◽

2004 ◽

Vol 44 (supplement) ◽

pp. S120

Author(s):

M. Masuya

Keyword(s):

Free Energy ◽

Numerical Calculation ◽

Surface Area ◽

Solvation Free Energy ◽

Molecular Surface ◽

Molecular Surface Area

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High Correlation between Hydrophobic Free Energy and Molecular Surface Area Characterized by Electrostatic Potential.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.39.3106 ◽

1991 ◽

Vol 39 (12) ◽

pp. 3106-3109 ◽

Author(s):

Shuichi HIRONO ◽

Qian LIU ◽

Ikuo MORIGUCHI

Keyword(s):

Free Energy ◽

Surface Area ◽

Electrostatic Potential ◽

Molecular Surface ◽

Molecular Surface Area

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Numerical calculation of molecular surface area. II. Speed of calculation

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199606)17:8<970::aid-jcc6>3.0.co;2-o ◽

1996 ◽

Vol 17 (8) ◽

pp. 970-975 ◽

Author(s):

Andrey A. Bliznyuk ◽

Jill E. Gready

Keyword(s):

Numerical Calculation ◽

Surface Area ◽

Molecular Surface ◽

Molecular Surface Area

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Numerical calculation of molecular surface area. I. Assessment of errors

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199606)17:8<962::aid-jcc5>3.0.co;2-p ◽

1996 ◽

Vol 17 (8) ◽

pp. 962-969 ◽

Author(s):

Andrey A. Bliznyuk ◽

Jill E. Gready

Keyword(s):

Numerical Calculation ◽

Surface Area ◽

Molecular Surface ◽

Molecular Surface Area

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A fast pairwise evaluation of molecular surface area

Journal of Computational Chemistry ◽

10.1002/jcc.10035 ◽

2002 ◽

Vol 23 (7) ◽

pp. 737-745 ◽

Author(s):

Vladislav Vasilyev ◽

Enrico O. Purisima

Keyword(s):

Surface Area ◽

Molecular Surface ◽

Molecular Surface Area

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Solution Structures of α-Cyclodextrin Complexes with Propanol and Propanesulfonate Estimated from NMR and Molecular Surface Area

The Journal of Physical Chemistry B ◽

10.1021/jp0147170 ◽

2002 ◽

Vol 106 (25) ◽

pp. 6431-6436 ◽

Author(s):

Noriaki Funasaki ◽

Seiji Ishikawa ◽

Saburo Neya

Keyword(s):

Surface Area ◽

Molecular Surface ◽

Cyclodextrin Complexes ◽

Solution Structures ◽

Molecular Surface Area

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Molecular surface area and hydrophobic effect

Protein Engineering Design and Selection ◽

10.1093/protein/5.8.715 ◽

1992 ◽

Vol 5 (8) ◽

pp. 715-716 ◽

Author(s):

I. Tuñón ◽

E. Silla ◽

J.L. Pascual-Ahuir

Keyword(s):

Surface Area ◽

Hydrophobic Effect ◽

Molecular Surface ◽

Molecular Surface Area

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Calculations of Molecular Surface Area Changes with Docking of Host and Guest and Applications to Cyclodextrin Inclusion

The Journal of Physical Chemistry B ◽

10.1021/jp983217c ◽

1999 ◽

Vol 103 (8) ◽

pp. 1208-1215 ◽

Author(s):

Seiji Ishikawa ◽

Sakae Hada ◽

Saburo Neya ◽

Noriaki Funasaki

Keyword(s):

Surface Area ◽

Molecular Surface ◽

Molecular Surface Area ◽

Cyclodextrin Inclusion

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Publisher's Note: “Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations” [J. Chem. Phys. 139, 044119 (2013)]

The Journal of Chemical Physics ◽

10.1063/1.4819023 ◽

2013 ◽

Vol 139 (7) ◽

pp. 079901

Author(s):

Michael S. Lee ◽

Mark A. Olson

Keyword(s):

Free Energy ◽

Surface Area ◽

Solvation Free Energy ◽

Chem Phys ◽

Implicit Solvent ◽

Nonpolar Solvation

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ChemInform Abstract: Software Development for Calculation of Molecular Surface Area and Its Application to Hydrophobic Interaction

10.1002/chin.200138298 ◽

2010 ◽

Vol 32 (38) ◽

pp. no-no

Author(s):

Seiji Ishikawa

Keyword(s):

Software Development ◽

Surface Area ◽

Hydrophobic Interaction ◽

Molecular Surface ◽

Molecular Surface Area

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Solvophobic forces and molecular surface area changes in drug-biomolecule associations as with actinomycin-deoxyguanosine in a wide range of methanol/water mixtures

Biophysical Chemistry ◽

10.1016/0301-4622(85)80003-x ◽

1985 ◽

Vol 21 (3-4) ◽

pp. 167-171 ◽

Author(s):

Oktay Sinanoǧlu ◽

Ariel Fernández

Keyword(s):

Surface Area ◽

Molecular Surface ◽

Molecular Surface Area ◽

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