An efficient and accurate molecular alignment and docking technique using ab initio quality scoring

по Füsti-Molnár, László, Merz, Kenneth M.
Опубликовано 2008

Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules

по He, Xiao, Fusti-Molnar, Laszlo, Merz, Kenneth M.
Опубликовано 2009

The Importance of Dispersion and Electron Correlation in ab initio “ab initio” Protein Folding

по He, Xiao, Fusti-Molnar, Laszlo, Cui, Guanglei, Merz, Kenneth M.
Опубликовано 2009

Assessing the Conformational Equilibrium of Carboxylic Acid via QM and MD Studies on Acetic Acid

по Lim, Victoria T., Bayly, Christopher I., Fusti-Molnar, Laszlo, Mobley, David L.
Опубликовано в: J Chem Inf Model (2019)

Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF)

по Peters, Martin B., Yang, Yue, Wang, Bing, Füsti-Molnár, László, Weaver, Michael N., Merz, Kenneth M.
Опубликовано 2010

Report on the sixth blind test of organic crystal structure prediction methods

по Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswata, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, David H., Chadha, Renu, Cole, Jason C., Cosburn, Katherine, Cuppen, Herma M., Curtis, Farren, Day, Graeme M., DiStasio Jr, Robert A., Dzyabchenko, Alexander, van Eijck, Bouke P., Elking, Dennis M., van den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Christina-Anna, Gee, Thomas S., de Gelder, René, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W. M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniël T., Kendrick, John, de Klerk, Niek J. J., Ko, Hsin-Yu, Kuleshova, Liudmila N., Li, Xiayue, Lohani, Sanjaya, Leusen, Frank J. J., Lund, Albert M., Lv, Jian, Ma, Yanming, Marom, Noa, Masunov, Artëm E., McCabe, Patrick, McMahon, David P., Meekes, Hugo, Metz, Michael P., Misquitta, Alston J., Mohamed, Sharmarke, Monserrat, Bartomeu, Needs, Richard J., Neumann, Marcus A., Nyman, Jonas, Obata, Shigeaki, Oberhofer, Harald, Oganov, Artem R., Orendt, Anita M., Pagola, Gabriel I., Pantelides, Constantinos C., Pickard, Chris J., Podeszwa, Rafal, Price, Louise S., Price, Sarah L., Pulido, Angeles, Read, Murray G., Reuter, Karsten, Schneider, Elia, Schober, Christoph, Shields, Gregory P., Singh, Pawanpreet, Sugden, Isaac J., Szalewicz, Krzysztof, Taylor, Christopher R., Tkatchenko, Alexandre, Tuckerman, Mark E., Vacarro, Francesca, Vasileiadis, Manolis, Vazquez-Mayagoitia, Alvaro, Vogt, Leslie, Wang, Yanchao, Watson, Rona E., de Wijs, Gilles A., Yang, Jack, Zhu, Qiang, Groom, Colin R.
Опубликовано в: Acta Crystallogr B Struct Sci Cryst Eng Mater (2016)