Exorga, Inc. - Consultants in Chemistry, Molecular Modeling, and the Environment

Scientific Research, and Publications, using STR3DI32/StruMM3D and the QVBMM Force Field

Vernon G. S. Box, "Molecular Modeling For Undergraduate Organic Chemistry Students", J. Chem. Educ., 1991, 68, 662.

Vernon G. S. Box, "The Role of Lone Pair Interactions in The Chemistry of The Monosaccharides. Stereo-electronic Effects in Unsaturated Monosaccharides", Heterocycles, 1991, 32, 795.

Vernon G. S. Box, "The Relationship Between Bond Type, Bond Order and Bond Lengths. A Re-evaluation of The Aromaticity of Some Heterocyclic Molecules", Heterocycles, 1991, 32, 2023.

Vernon G. S. Box, "The significance of the bond lengths and bond orders of conjugated unsaturated organic molecules. The role of hetero-aromaticity in the tertiary structures of DNA", Heterocycles, 1992, 34, 1631.

Vernon G. S. Box, "Molecular Modeling For Undergraduate Organic Chemistry Students, II. A CAMM study of Aromaticity", J. Chem. Educ., 1994, 70, 236.

J. V. Bardouille, V. G. S. Box, W. R. Chan, J. M. Sterling, and D. R. Taylor, "The role of lone pair interactions in the chemistry of oxygen heterocycles. The hydrolyses of bicyclic orthoesters. Implications for the hydrolyses of glycosides", Heterocycles, 1994, 38, 559.

Vernon G. S. Box, "The Molecular Mechanics of Quantized Valence Bonds", J. Mol. Model., 1997, 3, 124.

Vernon G. S. Box and H. W. Yu, "Pi-Electron Delocalization in Organic Molecules With C-N Bonds", J. Chem. Educ., 1997, 74, 1293.

Vernon G. S. Box, "The anomeric effect of monosaccharides and their derivatives. Insights from the new QVBMM molecular mechanics force field", Heterocycles, 1998, 48, 2389

Vernon G. S. Box, "Molecular Mechanics Using QVBMM Confirms the Important Roles of Lone pair Interactions in Monosaccharide Chemistry", The Chemist, 1998, 75, 31

Vernon G. S. Box and T. Evans-Lora, "Exploring the relative reactivities of the 2- and 3-hydroxyl groups of monosaccharide 2,3-diols by molecular modeling and molecular mechanics", J. Mol. Struct., 2000, 516, 203

Vernon G. S. Box and W. Smith, "The Chemical Significance of the Tertiary Structures of Polypeptides and Proteins", J. Mol. Struct., 2000, 520, 229

Vernon G. S. Box, "Generating New Puzzles From Old Misconceptions by Using Molecular Modeling", The Chemist, 2000, 77, 23

Vernon G. S. Box, "Explorations of the Origins of the Reverse Anomeric Effect of the Monosaccharides using the QVBMM (Molecular Mechanics) Force Field", J. Mol. Struct., 2000, 522, 145

Vernon G. S. Box, "The Role of Lone Pair Interactions in the Chemistry of the Monosaccharides. The Mechanisms of the Oxidations of Monosaccharides by Bromine, Chromium Trioxide in Acetic Acid, and Ozone, J. Mol. Struct., 2001, 569, 167-178

Vernon G. S. Box, "The Role of Lone Pair Interactions in the Non-Planarity of 1,3-dioxolane and 1,3-dioxole", J. Mol. Model., 2001, 7, 193-200

Vernon G. S. Box and Fleumingue Jean-Mary, "The Roles of Aromaticity in the Structure of DNA and its Intercalation Complexes With Quinones", J. Mol. Model., 2001, 7, 334-342

Vernon G. S. Box and L. L. Box, “The Stereochemistry of the Dihaloethanes, Dihaloethenes and the Dihalocyclohexanes”, J. Mol. Struct., 2003, 649, 117-132.

Vernon G. S. Box, “Stereo-electronic effects in polynucleotides and their double helices”, J. Mol. Struct., 2004, 689, 33-41.

Vernon G. S. Box, “The intercalation of DNA double helices with doxorubicin and nagalomycin”, J. Mol. Graphics Model., 2007, 26, 14-19

Vernon G. S. Box, “Biocidal Amidic Natural Products”, Nat. Prod. Commun., 2008, 3, 1805-1812

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