Publications of Omar Valsson

Pampel, B.; Valsson, O.: Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials. Journal of Chemical Theory and Computation 18 (7), pp. 4127 - 4141 (2022)

Iscen, A.; Forero-Martinez, N. C.; Valsson, O.; Kremer, K.: Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants. The Journal of Physical Chemistry B 125 (38), pp. 10854 - 10865 (2021)

Rydzewski, J.; Valsson, O.: Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling. The Journal of Physical Chemistry A 125 (28), pp. 6286 - 6302 (2021)

Halder, A.; Kumar, S.; Valsson, O.; Reddy, G. N. M.: Mg²⁺ Sensing by an RNA Fragment: Role of Mg²⁺-Coordinated Water Molecules. Journal of Chemical Theory and Computation 16 (10), pp. 6702 - 6715 (2020)

Liu, C.; Brandenburg, J. G.; Valsson, O.; Kremer, K.; Bereau, T.: Free-energy landscape of polymer-crystal polymorphism. Soft Matter 16 (42), pp. 9683 - 9692 (2020)

Rydzewski, J.; Valsson, O.: Finding multiple reaction pathways of ligand unbinding. The Journal of Chemical Physics 150 (22), 221101 (2019)

Bonomi, M.; Bussi, G.; Camilloni, C.; Tribello, G. A.; Banáš, P.; Barducci, A.; Bernetti, M.; Bolhuis, P. G.; Bottaro, S.; Branduardi, D. et al.; Capelli, R.; Carloni, P.; Ceriotti, M.; Cesari, A.; Chen, H.; Chen, W.; Colizzi, F.; De, S.; La Pierre, M. D.; Donadio, D.; Drobot, V.; Ensing, B.; Ferguson, A. L.; Filizola, M.; Fraser, J. S.; Fu, H.; Gasparotto, P.; Gervasio, F. L.; Giberti, F.; Gil-Ley, A.; Giorgino, T.; Heller, G. T.; Hocky, G. M.; Iannuzzi, M.; Invernizzi, M.; Jelfs, K. E.; Jussupow, A.; Kirilin, E.; Laio, A.; Limongelli, V.; Lindorff-Larsen, K.; Löhr, T.; Marinelli, F.; Martin-Samos, L.; Masetti, M.; Meyer, R.; Michaelides, A.; Molteni, C.; Morishita, T.; Nava, M.; Paissoni, C.; Papaleo, E.; Parrinello, M.; Pfaendtner, J.; Piaggi, P.; Piccini, G.; Pietropaolo, A.; Pietrucci, F.; Pipolo, S.; Provasi, D.; Quigley, D.; Raiteri, P.; Raniolo, S.; Rydzewski, J.; Salvalaglio, M.; Sosso, G. C.; Spiwok, V.; Šponer, J.; Swenson, D. W. H.; Tiwary, P.; Valsson, O.; Vendruscolo, M.; Voth, G. A.; White, A.: Promoting transparency and reproducibility in enhanced molecular simulations. Nature methods 16 (8), pp. 670 - 673 (2019)

Perego, C.; Valsson, O.; Parrinello, M.: Chemical potential calculations in non-homogeneous liquids. The Journal of Chemical Physics 149 (7), 072305 (2018)

Wang, Y.; Valsson, O.; Tiwary, P.; Parrinello, M.; Lindorff-Larsen, K.: Frequency adaptive metadynamics for the calculation of rare-event kinetics. The Journal of Chemical Physics 149 (7), 072309 (2018)

Palazzesi, F.; Valsson, O.; Parrinello, M.: Conformational Entropy as Collective Variable for Proteins. The Journal of Physical Chemistry Letters 8 (19), pp. 4752 - 4756 (2017)

Valsson, O.; Parrinello, M.: Variationally Enhanced Sampling. In: Handbook of Materials Modeling: Methods: Theory and Modeling, pp. 1 - 14 (Eds. Andreoni , W.; Yip, S.). Springer, Cham (2018)

Valsson, O.: Recent developments and applications of variationally enhanced sampling. In Abstracts of Papers of the American Chemical Society, 257, 88. National Meeting of the American-Chemical-Society (ACS), Orlando, FL, USA, March 31, 2019 - April 04, 2019. ACS, Washington DC, USA (2019)