المؤلفون: Klaudia Mráziková (9665708), Jiří Šponer (1274424), Vojtěch Mlýnský (1634047), Pascal Auffinger (2041189), Holger Kruse (1512832)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Evolutionary Biology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, r ­( uncg, pair ··· π, lp ··· π, different effective volumes, addressing specific issues, 1 – 0, amber force field, 0 å ), range repulsive part, contemporary md simulations, ∼ 0, u ), amber lennard, 2 å, range region, range imbalances, withdrawing groups, vdw radii, structural signature, step motifs, significant part

Relation: https://figshare.com/articles/journal_contribution/Short-Range_Imbalances_in_the_AMBER_Lennard-Jones_Potential_for_Deoxy_Ribose_Nucleobase_Lone-Pair_Contacts_in_Nucleic_Acids/16941118

الاتاحة: https://doi.org/10.1021/acs.jcim.1c01047.s001

المؤلفون: Zhengyue Zhang (8710215), Jennifer Vögele (10009397), Klaudia Mráziková (9665708), Holger Kruse (1512832), Xiaohui Cang (1280034), Jens Wöhnert (2030179), Miroslav Krepl (1464313), Jiří Šponer (1274424)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Evolutionary Biology, Infectious Diseases, Virology, Computational Biology, Chemical Sciences not elsewhere classified, induction components, RNA backbone, H-bond interaction, van der Waals sulfur parameters, potassium binding site, QM calculations, PT interactions, RNA structure, sulfur atom, signature interactions, Molecular Dynamics Simulations, PT modifications, U-turn motif, NMR spectroscopy measurements, RNA phosphates, MD, neomycin-sensing riboswitch, Phosphorothioate Substitutions, sulfur substitution, chemical modifications, RNA stability

Relation: https://figshare.com/articles/journal_contribution/Phosphorothioate_Substitutions_in_RNA_Structure_Studied_by_Molecular_Dynamics_Simulations_QM_MM_Calculations_and_NMR_Experiments/13614296

الاتاحة: https://doi.org/10.1021/acs.jpcb.0c10192.s001

المؤلفون: Klaudia Mráziková (9665708), Jiří Šponer (1274424), Vojtěch Mlýnský (1634047), Pascal Auffinger (2041189), Holger Kruse (1512832)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Evolutionary Biology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, r ­( uncg, pair ··· π, lp ··· π, different effective volumes, addressing specific issues, 1 – 0, amber force field, 0 å ), range repulsive part, contemporary md simulations, ∼ 0, u ), amber lennard, 2 å, range region, range imbalances, withdrawing groups, vdw radii, structural signature, step motifs, significant part

Relation: https://figshare.com/articles/dataset/Short-Range_Imbalances_in_the_AMBER_Lennard-Jones_Potential_for_Deoxy_Ribose_Nucleobase_Lone-Pair_Contacts_in_Nucleic_Acids/16941124

الاتاحة: https://doi.org/10.1021/acs.jcim.1c01047.s002

المؤلفون: Zhengyue Zhang (8710215), Jennifer Vögele (10009397), Klaudia Mráziková (9665708), Holger Kruse (1512832), Xiaohui Cang (1280034), Jens Wöhnert (2030179), Miroslav Krepl (1464313), Jiří Šponer (1274424)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Evolutionary Biology, Infectious Diseases, Virology, Computational Biology, Chemical Sciences not elsewhere classified, induction components, RNA backbone, H-bond interaction, van der Waals sulfur parameters, potassium binding site, QM calculations, PT interactions, RNA structure, sulfur atom, signature interactions, Molecular Dynamics Simulations, PT modifications, U-turn motif, NMR spectroscopy measurements, RNA phosphates, MD, neomycin-sensing riboswitch, Phosphorothioate Substitutions, sulfur substitution, chemical modifications, RNA stability

Relation: https://figshare.com/articles/media/Phosphorothioate_Substitutions_in_RNA_Structure_Studied_by_Molecular_Dynamics_Simulations_QM_MM_Calculations_and_NMR_Experiments/13614299

الاتاحة: https://doi.org/10.1021/acs.jpcb.0c10192.s002

المؤلفون: Zhengyue Zhang (8710215), Jennifer Vögele (10009397), Klaudia Mráziková (9665708), Holger Kruse (1512832), Xiaohui Cang (1280034), Jens Wöhnert (2030179), Miroslav Krepl (1464313), Jiří Šponer (1274424)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Evolutionary Biology, Infectious Diseases, Virology, Computational Biology, Chemical Sciences not elsewhere classified, induction components, RNA backbone, H-bond interaction, van der Waals sulfur parameters, potassium binding site, QM calculations, PT interactions, RNA structure, sulfur atom, signature interactions, Molecular Dynamics Simulations, PT modifications, U-turn motif, NMR spectroscopy measurements, RNA phosphates, MD, neomycin-sensing riboswitch, Phosphorothioate Substitutions, sulfur substitution, chemical modifications, RNA stability

Relation: https://figshare.com/articles/media/Phosphorothioate_Substitutions_in_RNA_Structure_Studied_by_Molecular_Dynamics_Simulations_QM_MM_Calculations_and_NMR_Experiments/13614302

الاتاحة: https://doi.org/10.1021/acs.jpcb.0c10192.s003