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Items: 1 to 20 of 150


Hydration thermodynamics of cytosolic phospholipase A2 IVA predict its membrane-associated parts and its highly hydrated binding site.

Vasilakaki S, Kraml J, Schauperl M, Liedl KR, Kokotos G.

J Biomol Struct Dyn. 2020 Feb 21:1-16. doi: 10.1080/07391102.2020.1733665. [Epub ahead of print]


Sodium-induced population shift drives activation of thrombin.

Kahler U, Kamenik AS, Kraml J, Liedl KR.

Sci Rep. 2020 Jan 23;10(1):1086. doi: 10.1038/s41598-020-57822-0.


Biophysical classification of a CACNA1D de novo mutation as a high-risk mutation for a severe neurodevelopmental disorder.

Hofer NT, Tuluc P, Ortner NJ, Nikonishyna YV, Fernándes-Quintero ML, Liedl KR, Flucher BE, Cox H, Striessnig J.

Mol Autism. 2020 Jan 8;11:4. doi: 10.1186/s13229-019-0310-4. eCollection 2020.


VH -VL interdomain dynamics observed by computer simulations and NMR.

Fernández-Quintero ML, Hoerschinger VJ, Lamp LM, Bujotzek A, Georges G, Liedl KR.

Proteins. 2020 Jan 6. doi: 10.1002/prot.25872. [Epub ahead of print]


Transitions of CDR-L3 Loop Canonical Cluster Conformations on the Micro-to-Millisecond Timescale.

Fernández-Quintero ML, Math BA, Loeffler JR, Liedl KR.

Front Immunol. 2019 Nov 19;10:2652. doi: 10.3389/fimmu.2019.02652. eCollection 2019.


A Light-Triggerable Nanoparticle Library for the Controlled Release of Non-Coding RNAs.

Blersch J, Francisco V, Rebelo C, Jiménez-Balsa A, Antunes H, Gonzato C, Pinto S, Simões S, Liedl K, Haupt K, Ferreira L.

Angew Chem Int Ed Engl. 2020 Jan 27;59(5):1985-1991. doi: 10.1002/anie.201911398. Epub 2019 Dec 20.


Alpha-Carbonic Acid Revisited: Carbonic Acid Monomethyl Ester as a Solid and its Conformational Isomerism in the Gas Phase.

Köck EM, Bernard J, Podewitz M, Dinu DF, Huber RG, Liedl KR, Grothe H, Bertel E, Schlögl R, Loerting T.

Chemistry. 2020 Jan 2;26(1):285-305. doi: 10.1002/chem.201904142. Epub 2019 Nov 26.


Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces.

Kraml J, Kamenik AS, Waibl F, Schauperl M, Liedl KR.

J Chem Theory Comput. 2019 Nov 12;15(11):5872-5882. doi: 10.1021/acs.jctc.9b00742. Epub 2019 Oct 24.


Hydration of Aromatic Heterocycles as an Adversary of π-Stacking.

Loeffler JR, Schauperl M, Liedl KR.

J Chem Inf Model. 2019 Oct 28;59(10):4209-4219. doi: 10.1021/acs.jcim.9b00395. Epub 2019 Oct 17.


Coil-Globule Transition Thermodynamics of Poly(N-isopropylacrylamide).

Podewitz M, Wang Y, Quoika PK, Loeffler JR, Schauperl M, Liedl KR.

J Phys Chem B. 2019 Oct 17;123(41):8838-8847. doi: 10.1021/acs.jpcb.9b06125. Epub 2019 Oct 7.


Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases.

Costa LSC, Mariano DCB, Rocha REO, Kraml J, Silveira CHD, Liedl KR, de Melo-Minardi RC, Lima LHF.

Molecules. 2019 Sep 4;24(18). pii: E3215. doi: 10.3390/molecules24183215.


pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMD.

Hofer F, Dietrich V, Kamenik AS, Tollinger M, Liedl KR.

J Chem Theory Comput. 2019 Oct 8;15(10):5716-5726. doi: 10.1021/acs.jctc.9b00540. Epub 2019 Sep 12.


Benzimidazole inhibitors of the major cysteine protease of Trypanosoma brucei.

Pereira GA, Santos LH, Wang SC, Martins LC, Villela FS, Liao W, Dessoy MA, Dias LC, Andricopulo AD, Costa MA, Nagem RA, Caffrey CR, Liedl KR, Caffarena ER, Ferreira RS.

Future Med Chem. 2019 Jul;11(13):1537-1551. doi: 10.4155/fmc-2018-0523.


Toward Elimination of Discrepancies between Theory and Experiment: Anharmonic Rotational-Vibrational Spectrum of Water in Solid Noble Gas Matrices.

Dinu DF, Podewitz M, Grothe H, Liedl KR, Loerting T.

J Phys Chem A. 2019 Sep 26;123(38):8234-8242. doi: 10.1021/acs.jpca.9b07221. Epub 2019 Sep 12.


Zinc Substitution of Cobalt in Vitamin B12 : Zincobyric acid and Zincobalamin as Luminescent Structural B12 -Mimics.

Kieninger C, Baker JA, Podewitz M, Wurst K, Jockusch S, Lawrence AD, Deery E, Gruber K, Liedl KR, Warren MJ, Kräutler B.

Angew Chem Int Ed Engl. 2019 Oct 7;58(41):14568-14572. doi: 10.1002/anie.201908428. Epub 2019 Sep 4.


CDR-H3 loop ensemble in solution - conformational selection upon antibody binding.

Fernández-Quintero ML, Kraml J, Georges G, Liedl KR.

MAbs. 2019 Aug/Sep;11(6):1077-1088. doi: 10.1080/19420862.2019.1618676. Epub 2019 Jun 9.


The Hydrogenobyric Acid Structure Reveals the Corrin Ligand as an Entatic State Module Empowering B12 Cofactors for Catalysis.

Kieninger C, Deery E, Lawrence AD, Podewitz M, Wurst K, Nemoto-Smith E, Widner FJ, Baker JA, Jockusch S, Kreutz CR, Liedl KR, Gruber K, Warren MJ, Kräutler B.

Angew Chem Int Ed Engl. 2019 Jul 29;58(31):10756-10760. doi: 10.1002/anie.201904713. Epub 2019 Jun 26.


Mechanism of Olefin Metathesis with Neutral and Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes.

Herz K, Podewitz M, Stöhr L, Wang D, Frey W, Liedl KR, Sen S, Buchmeiser MR.

J Am Chem Soc. 2019 May 22;141(20):8264-8276. doi: 10.1021/jacs.9b02092. Epub 2019 May 9.


Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties.

Fernández-Quintero ML, Loeffler JR, Kraml J, Kahler U, Kamenik AS, Liedl KR.

Front Immunol. 2019 Jan 7;9:3065. doi: 10.3389/fimmu.2018.03065. eCollection 2018.


Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations.

Santos LH, Waldner BJ, Fuchs JE, Pereira GAN, Liedl KR, Caffarena ER, Ferreira RS.

J Chem Inf Model. 2019 Jan 28;59(1):137-148. doi: 10.1021/acs.jcim.8b00557. Epub 2018 Dec 21.


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