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발행년	- (예 : 2010-2015)

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Academic Journal

Ross, G.A.; Lu, C.; Albanese, S.K.; Houang, E.; Abel, R.; Harder, E.D.; Wang, L.; Scarabelli, G.

In: Communications Chemistry. (Communications Chemistry, December 2023, 6(1))

Full Text (ProQuest Central) Web of Science JCR 저널정보 Scopus Find it@PNU

Reliable and Accurate Prediction of Single-Residue p KaValues through Free Energy Perturbation Calculations

Academic Journal

Coskun, D.; Chen, W.; Clark, A.J.; Lu, C.; Harder, E.D.; Wang, L.; Miller, E.B.; Friesner, R.A.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 13 December 2022, 18(12):7193-7204)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Academic Journal

Jacobson, L.D.; Stevenson, J.M.; Ramezanghorbani, F.; Ghoreishi, D.; Leswing, K.; Harder, E.D.; Abel, R.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 12 April 2022, 18(4):2354-2366)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

OPLS4: Improving force field accuracy on challenging regimes of chemical space

Academic Journal

Lu, C.; Wu, C.; Ghoreishi, D.; Chen, W.; Wang, L.; Damm, W.; Ross, G.A.; Dahlgren, M.K.; Russell, E.; Von Bargen, C.D.; Abel, R.; Harder, E.D.; Friesner, R.A.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 13 July 2021, 17(7):4291-4300)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials

Academic Journal

Dajnowicz, S.; Ghoreishi, D.; Damm, W.; Harder, E.D.; Abel, R.; Wang, L.; Yu, H.S.; Modugula, K.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 10 November 2020, 16(11):6926-6937)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Academic Journal

Ross, G.A.; Russell, E.; Deng, Y.; Lu, C.; Harder, E.D.; Abel, R.; Wang, L.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 13 October 2020, 16(10):6061-6076)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Academic Journal

Wu, C.; Damm, W.; Reboul, M.; Stevenson, J.M.; Lu, C.; Dahlgren, M.K.; Mondal, S.; Chen, W.; Wang, L.; Abel, R.; Harder, E.D.; Roos, K.; Friesner, R.A.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 12 March 2019, 15(3):1863-1874)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Advancing Drug Discovery through Enhanced Free Energy Calculations

Academic Journal

Abel, R.; Wang, L.; Harder, E.D.; Berne, B.J.; Friesner, R.A.

In: Accounts of Chemical Research. (Accounts of Chemical Research, 18 July 2017, 50(7):1625-1632)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Influence of solvent polarity on the photoreactivity of 2-4-ring aromatic o-quinones

Academic Journal

Barra, M.; Harder, E.D.; Balfe, J.P.

In: Journal of the Chemical Society. Perkin Transactions 2. (Journal of the Chemical Society. Perkin Transactions 2, July 1999, (7):1439-1441)

Scopus Find it@PNU

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