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- Group Seminar and Journal Club 2017 - NEW!
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- Group Seminars and Journal Clubs - 2016
- Installing PyMol from MacPorts
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- MIPGen
- Small Molecule Dihedrals Parametrization
- Gaussian 09 and Antechamber12
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- Parametrize new ligands for AMBER and CHARMM
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2001. Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins. Proteins. 45(4):428-437. Abstract
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2002. Rational design of reversible acetylcholinesterase inhibitors. Mini reviews in medicinal chemistry. 2(1):27-36. Abstract
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2003. The structure and dynamics of DNA in the gas phase. Journal of the American Chemical Society. 125(26):8007-8014. Abstract
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2003. Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site? Journal of medicinal chemistry. 46(8):1372-1382. Abstract
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2005. Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism. Journal of the American Chemical Society. 127(12):4433-4444. Abstract