The development of innovative strategies to teach key stereochemical concepts has been an ongoing, evolutionary process at our University. Initially, the ALCHEMY molecular modeling program was used to give demonstrations within the lecture hall setting. While successful, these demonstrations did not allow student active learning. Thus, a more interactive approach was sought. To this end, a tuto...

From the 9th to the 11th November 2008, the ChemistryInformation-Computers (CIC) division of the German Chemical Society (GDCh) has invited the chemoinformatics and modeling community to Goslar, Germany to participate in the 4th German Conference on Chemoinformatics (GCC). Almost 200 participants from 14 countries accepted the invitation making the event again one of the largest chemoinformatic...

Aldose reductase has been implicated in the etiology of diabetic complications. A variety of compounds have been observed to inhibit aldose reductase and effective, orally active inhibitors of the enzyme have been investigated for many years. Although several of these compounds have progressed to the clinical level, only one such drug is currently on the market. Due to the limited number of ava...

We construct a class of envelope surfaces in R, more precisely envelopes of balls. An envelopesurface is a closed C (tangent continuous) manifold wrapping tightly around the union of aset of balls. Such a manifold is useful in modeling since the union of a finite set of balls canapproximate any closed smooth manifold arbitrarily close.The theory of envelope surfaces generali...

In recent years, the importance of considering induced fit effects in molecular docking calculations has been widely recognised in the molecular modelling community. While small-scale protein side-chain movements are now accounted for in many state-of-the-art docking strategies, the explicit modelling of large-scale protein motions such as loop movements in kinase domains is still a challenging...

Simulations of molecular systems typically handle interactions within non-bonded pairs. Generating and updating a list of these pairs can be the most time-consuming part of energy calculations for large systems. Thus, efficient non-bonded list processing can speed up the energy calculations significantly. While the asymptotic complexity of current algorithms (namely O(N), where N is the number ...

In continuation of our efforts toward the discovery of potent HIV-1 NNRTIs with novel structures, we have employed a scaffold hopping strategy to explore the chemically diversed space of bioactive compounds. The original arylazolylthioacetanilide platform was replaced with different imidazopyridinylthioacetanilide scaffolds to yield the optimal pharmacophore moieties in order to generate novel ...

Grafting various groups onto cellulose is found to substantially increase acid hydrolysis of the b-(1,4)-glycosidic linkages. Molecular modeling is used to explain how various substituents such as esters and ethers cause this phenomenon. A substituent helps stabilize hydrolyzed cellulose by serving as an anchor to the end of the cleaved cellulose to which it is bonded, making it less mobile, an...