Multiscale Simulations of Biological Membranes: The Challenge To Understand Biological Phenomena in a Living Substance von Enkavi, Giray, Javanainen, Matti, Kulig, Waldemar, Róg, Tomasz, Vattulainen, Ilpo

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A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions von Kulig, Waldemar, Agmon, Noam

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Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen-Zundel cation von Kulig, Waldemar, Agmon, Noam

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Dissociation process of polyalanine aggregates by free electron laser irradiation von Okumura, Hisashi, Itoh, Satoru G, Zen, Heishun, Nakamura, Kazuhiro

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Molecular simulations of lipid membrane partitioning and translocation by bacterial quorum sensing modulators von Jin, Tianyi, Patel, Samarthaben J., Van Lehn, Reid C.

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Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations von Go, Yeon Ju, Kalathingal, Mahroof, Rhee, Young Min

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Assessing vitamin E acetate as a proxy for E-cigarette additives in a realistic pulmonary surfactant model von Korolainen, Hanna, Olżyńska, Agnieszka, Pajerski, Wojciech, Chytrosz-Wrobel, Paulina, Vattulainen, Ilpo, Kulig, Waldemar, Cwiklik, Lukasz

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A new gene tree algorithm employing DNA sequences of bovine genome using discrete Fourier transformation von Abadeh, Roxana, Aminafshar, Mehdi, Ghaderi-Zefrehei, Mostafa, Chamani, Mohammad

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In silico investigation of Alsin RLD conformational dynamics and phosphoinositides binding mechanism von Cannariato, Marco, Miceli, Marcello, Deriu, Marco Agostino

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Dimerization of the pulmonary surfactant protein C in a membrane environment von Korolainen, Hanna, Lolicato, Fabio, Enkavi, Giray, Pérez-Gil, Jesús, Kulig, Waldemar, Vattulainen, Ilpo

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Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions von Botan, Alexandru, Favela-Rosales, Fernando, Fuchs, Patrick F. J, Javanainen, Matti, Kanduč, Matej, Kulig, Waldemar, Lamberg, Antti, Loison, Claire, Lyubartsev, Alexander, Miettinen, Markus S, Monticelli, Luca, Määttä, Jukka, Ollila, O. H. Samuli, Retegan, Marius, Róg, Tomasz, Santuz, Hubert, Tynkkynen, Joona

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How to minimize dye-induced perturbations while studying biomembrane structure and dynamics: PEG linkers as a rational alternative von Mobarak, Edouard, Javanainen, Matti, Kulig, Waldemar, Honigmann, Alf, Sezgin, Erdinc, Aho, Noora, Eggeling, Christian, Rog, Tomasz, Vattulainen, Ilpo

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Topologies, structures and parameter files for lipid simulations in GROMACS with the OPLS-aa force field: DPPC, POPC, DOPC, PEPC, and cholesterol von Kulig, Waldemar, Pasenkiewicz-Gierula, Marta, Róg, Tomasz

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Reduced level of docosahexaenoic acid shifts GPCR neuroreceptors to less ordered membrane regions von Javanainen, Matti, Enkavi, Giray, Guixà-Gonzaléz, Ramon, Kulig, Waldemar, Martinez-Seara, Hector, Levental, Ilya, Vattulainen, Ilpo

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A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards β-turn structures: Comparison with ab initio quantum mechanical calculations von Mitsikas, Dimitrios A., Glykos, Nicholas M.

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Zika virus prM protein contains cholesterol binding motifs required for virus entry and assembly von Goellner, Sarah, Enkavi, Giray, Prasad, Vibhu, Denolly, Solène, Eu, Sungmin, Mizzon, Giulia, Witte, Leander, Kulig, Waldemar, Uckeley, Zina M., Lavacca, Teresa M., Haselmann, Uta, Lozach, Pierre-Yves, Brügger, Britta, Vattulainen, Ilpo, Bartenschlager, Ralf

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Miscibility of Phosphatidylcholines in Bilayers: Effect of Acyl Chain Unsaturation von Żak, Agata, Rajtar, Natan, Kulig, Waldemar, Kepczynski, Mariusz

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Experimental determination and computational interpretation of biophysical properties of lipid bilayers enriched by cholesteryl hemisuccinate von Kulig, Waldemar, Jurkiewicz, Piotr, Olżyńska, Agnieszka, Tynkkynen, Joona, Javanainen, Matti, Manna, Moutusi, Rog, Tomasz, Hof, Martin, Vattulainen, Ilpo, Jungwirth, Pavel

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Maturation of the SARS-CoV-2 virus is regulated by dimerization of its main protease von Kaptan, Shreyas, Girych, Mykhailo, Enkavi, Giray, Kulig, Waldemar, Sharma, Vivek, Vuorio, Joni, Rog, Tomasz, Vattulainen, Ilpo

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Mechanism of allosteric regulation of β2-adrenergic receptor by cholesterol von Manna, Moutusi, Niemelä, Miia, Tynkkynen, Joona, Javanainen, Matti, Kulig, Waldemar, Müller, Daniel J, Rog, Tomasz, Vattulainen, Ilpo

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