Some Aspects of the Molecular Surface of Sandalwood Odour Molecules. Conformational Calculations on Sandalwood Odour VII

The molecular surfaces of five different sandalwood odour molecules were investigated and subsequently used as a basis for a mean surface and compared to each other. It was possible to find a specific surface part with a significant pattern, which seems to be necessary for evoking the typical odour.

Download Full-text

ChemInform Abstract: Conformational Calculations on Sandalwood Odour. Part 8. A Comparison of the Molecular Surfaces of Sandalwood Odour Molecules.

ChemInform ◽

10.1002/chin.199343060 ◽

2010 ◽

Vol 24 (43) ◽

pp. no-no

Author(s):

A. NEUMANN ◽

P. WEI ◽

P. WOLSCHANN

Keyword(s):

Molecular Surfaces ◽

Sandalwood Odour ◽

Conformational Calculations

Download Full-text

Wiener Indices and Molecular Surfaces

Zeitschrift für Naturforschung A ◽

10.1515/zna-1995-0707 ◽

1995 ◽

Vol 50 (7) ◽

pp. 669-671 ◽

Cited By ~ 7

Author(s):

Ivan Gutmana ◽

Tamás Körtvélyesi

Keyword(s):

Volume Ratio ◽

Wiener Index ◽

Molecular Surface ◽

Molecular Volume ◽

Saturated Hydrocarbons ◽

Molecular Surfaces ◽

Physico Chemical ◽

First Time

A correlation between the Wiener index (W) and the molecular surface of the respective alkane is established for the first time. This correlation is curvilinear and not particularly good. W is only weakly correlated to molecular volume of saturated hydrocarbons and does not reflect at all their surface-to-volume ratio. By this a long-existing controversy concerning the physico-chemical interpretation of W is resolved.

Download Full-text

Surface comparisons of some odour molecules: Conformational calculations on sandalwood odour V

Journal of Computer-Aided Molecular Design ◽

10.1007/bf00126216 ◽

1992 ◽

Vol 6 (6) ◽

pp. 583-592 ◽

Cited By ~ 14

Author(s):

Gerhard Buchbauer ◽

Susanne Winiwarter ◽

Peter Wolschann

Keyword(s):

Sandalwood Odour ◽

Conformational Calculations

Download Full-text

Thermodynamically effective molecular surfaces for more efficient study of condensed-phase thermodynamics

10.21203/rs.3.rs-816803/v1 ◽

2021 ◽

Author(s):

Amin Alibakhshi ◽

bernd hartke

Keyword(s):

Condensed Phase ◽

Ad Hoc ◽

Molecular Surface ◽

Molecular Surfaces ◽

Surface Areas ◽

Wide Range ◽

Different Types ◽

Accessible Surface ◽

Solvent Accessible Surface ◽

Scientific Fields

Abstract Evaluation of molecular surfaces plays the key role in a wide range of cutting-edge scientific fields and technologies, due to the well-characterized dependency between molecular surfaces and condensed phase thermodynamics. Numerous methods to evaluate molecular surfaces such as van-der-Waals and solvent accessible surface areas and various parameterizations for each one, have been proposed in the literature and typically yield quite diverse estimations of molecular surfaces. Despite this diversity, numerous successful applications have been reported for each one, which has become possible via ad-hoc modifications and parametrizations employed to accommodate inappropriately defined molecular surfaces. The main aim of the present study is to propose “thermodynamically effective” molecular surface which unlike the conventionally accepted molecular surfaces, can be defined only uniquely, can be measured experimentally for each molecule directly and straightforwardly, is defined based on a well-characterized theoretically described dependency between molecular surfaces and solution thermodynamics, and is highly accurate in evaluating various thermodynamics quantities in solution for a wide temperature range and different types of molecules, without requiring any ad-hoc modification.

Download Full-text