Biblio
The native ensemble and folding of a protein molten-globule: functional consequence of downhill folding.,
, J Am Chem Soc, 2011 Aug 10, Volume 133, p.12154-61, (2011)
NAFlex: a web server for the study of nucleic acid flexibility.,
, Nucleic Acids Res, 2013 Jul, Volume 41, p.W47-55, (2013)
Mutations in JMJD1C are involved in Rett syndrome and intellectual disability.,
, Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)
Mutation in KARS: A novel mechanism for severe anaphylaxis,
, Journal of Allergy and Clinical Immunology, 05/2021, Volume 147, Issue 5, p.1855 - 1864.e9, (2021)
Multiscale simulation of DNA,
, Current Opinions in Structural Biology - Theory and simulation • Macromolecular machines 2016, 02/2016, Volume 37, p.29 - 45, (2016)
Multiple routes to characterize the folding of a small DNA hairpin.,
, Angew Chem Int Ed Engl, 2010 Oct 11, Volume 49, p.7673-6, (2010)
The Multiple Roles of Waters in Protein Solvation,
, The Journal of Physical Chemistry B, 01/2017, Issue Klaus Schulten Memorial Issue, (2017)
A multi-modal coarse grained model of DNA flexibility mappable to the atomistic level,
, Nucleic Acids Research, 01/2020, (2020)
A multifunctional toolkit for target-directed cancer therapy,
, Chemical Communications, 2019, Volume 55, Issue 6, p.802 - 805, (2019)
MST continuum study of the hydration free energies of monovalent ionic species.,
, J Phys Chem B, 2005 Mar 3, Volume 109, p.3565-74, (2005)
Molywood: streamlining the design and rendering of molecular movies,
, Bioinformatics, 06/2020, (2020)
Molecular stripping underpins derepression of a toxin–antitoxin system,
, Nat Struct Mol Biol, 2024/03/27, (2024)
Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer’s disease.,
, Curr Pharm Des, 2004, Volume 10, p.3131-40, (2004)
Molecular Dynamics Study of Oligonucleotides Containing Difluorotoluene,
, Journal of the American Chemical Society, Volume 122, p.6891-6899, (2000)
Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins,
, PLoS ONE, 2015/03/27, Volume 10, p.e0119978 -, (2015)
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation.,
, J Org Chem, 2003 Jun 13, Volume 68, p.4663-73, (2003)
Molecular dynamics simulations: advances and applications.,
, Adv Appl Bioinform Chem, 2015, Volume 8, p.37-47, (2015)
Molecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNA,
, RSC Chemical Biology, 05/2023, p. - , (2023)
Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions,
, Journal of Chemical Information and Modeling, 04/2017, Volume 57, Issue 4, p.846 - 863, (2017)
Molecular basis of substrate-induced permeation by an amino acid antiporter.,
, Proc Natl Acad Sci U S A, 2011 Mar 8, Volume 108, p.3935-40, (2011)
Molecular basis of Arginine and Lysine DNA sequence-dependent thermo-stability modulation,
, PLoS computational biology, 01/2022, Volume 18, Issue 1, p.e1009749 - e1009749, (2022)
Modulation of the helical properties of DNA: next-to-nearest neighbour effects and beyond,
, 01/2019, (2019)
Modulation of drug cytotoxicity by reintroduction of wild-type p53 gene (Ad5CMV-p53) in human pancreatic cancer.,
, Cancer Gene Ther, 2000 Apr, Volume 7, p.545-56, (2000)
Modeling, Simulations, and Bioinformatics at the Service of RNA Structure,
, Chem, 10/2019, Volume 5, Issue 1, p.51 - 73, (2019)
MoDEL (Molecular Dynamics Extended Library): a database of atomistic molecular dynamics trajectories.,
, Structure, 2010 Nov 10, Volume 18, p.1399-409, (2010)
Misincorporation of 2'-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations,
, Nucleic Acids Research, Volume 28, p.4873-4883, (2000)
MiOS, an integrated imaging and computational strategy to model gene folding with nucleosome resolution,
, Nat Struct Mol Biol , 10/2022, Volume in press, (2022)
Methods to Trace Conformational Transitions,
, Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, p.215 - 244, (2017)
Mechanism of Structural Tuning of the Hepatitis C Virus Human Cellular Receptor CD81 Large Extracellular Loop,
, Structure, 01/2017, Volume 25, p.53-65, (2017)
Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2,
, Chem Catalysis, 05/2022, Volume 2, Issue 5, p.1099, (2022)
MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations.,
, Bioinformatics, 2012 May 1, Volume 28, p.1278-9, (2012)
MD-DATA: the legacy of the ABC Consortium,
, Biophysical Reviews, 04/2024, (2024)
MD and NMR analyses of choline and TMA binding to duplex DNA: on the origins of aberrant sequence-dependent stability by alkyl cations in aqueous and water-free solvents.,
, J Am Chem Soc, 2014 Feb 26, Volume 136, p.3075-86, (2014)
Making Canonical Workflow Building Blocks Interoperable across Workflow Languages,
, Data Intelligence, 2022, p.1 - 16, (2022)
Main role of fractal-like nature of conformational space in subdiffusion in proteins,
, Physical Review E, 03/2024, Volume 109, Issue 3, p.034402, (2024)
Long-timescale dynamics of the Drew-Dickerson dodecamer.,
, Nucleic Acids Res, 2016 May 19, Volume 44, p.4052-66, (2016)
Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives.,
, J Phys Chem A, 2006 Nov 9, Volume 110, p.12249-58, (2006)
Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?,
, Proteins, 2004 Nov 15, Volume 57, p.458-67, (2004)
Light on the structural communication in Ras GTPases.,
, J Biomol Struct Dyn, 2013, Volume 31, p.142-57, (2013)
Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: a key to allosteric behavior of this class of enzymes?,
, Proteins, 2012 Mar, Volume 80, p.703-12, (2012)
Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N.,
, Proteins, 2006 Aug 1, Volume 64, p.457-64, (2006)
Ligand-induced changes in the binding sites of proteins.,
, Bioinformatics, 2002 Jul, Volume 18, p.939-48, (2002)
Isoform-specific determinants in the HP1 binding to histone 3: insights from molecular simulations,
, Amino acids, Volume 38, Number 5, p.1571–1581, (2010)
Interoperability with Moby 1.0–it’s better than sharing your toothbrush!,
, Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)
Inntags: small self-structured epitopes for innocuous protein tagging.,
, Nat Methods, 2015 Oct, Volume 12, p.955-8, (2015)
Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs,
, Journal of Chemical Information and Modeling, 08/2017, (2017)
Induction effects in metal cation-benzene complexes.,
, Phys Chem Chem Phys, 2008 May 21, Volume 10, p.2616-24, (2008)
An In-Depth Look at DNA Crystals through the Prism of Molecular Dynamics Simulations,
, Chem, 03/2019, Volume 5, Issue 3, p.649 - 663, (2019)
The (in)dependence of alternative splicing and gene duplication.,
, PLoS Comput Biol, 2007 Mar 2, Volume 3, p.e33, (2007)
Improved nucleic acid descriptors for siRNA efficacy prediction.,
, Nucleic Acids Res, 2013 Feb 1, Volume 41, p.1383-94, (2013)