Concepedia

Enzyme engineering improves catalytic efficiency and enantioselectivity of hydroxynitrile lyase for promiscuous retro-nitroaldolase activity

Badipatla Vishnu Priya, D. H. Sreenivasa Rao, Rubina Gilani, Surabhi Lata, Nivedita Rai, Mohd Akif, Santosh Kumar Padhi

Bioorganic Chemistry · 2022 · 16 citations · 25 references

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

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GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

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GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Sander Pronk, Szilárd Páll, Roland Schulz et al. · Bioinformatics · 2013 · 7.6K citations · Full text

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<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes

Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text

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<i>g_mmpbsa</i>—A GROMACS Tool for High-Throughput MM-PBSA Calculations

Rashmi Kumari, Rajendra Kumar · Journal of Chemical Information and Modeling · 2014 · 4.8K citations

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