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Klaus Roman Liedl - Publications

Affiliations: 
1995 University of Innsbruck, Innsbruck, Tirol, Austria 
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39 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Spinn A, Handle PH, Kraml J, Hofer TS, Liedl KR. Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails. Journal of Chemical Theory and Computation. PMID 32427474 DOI: 10.1021/acs.jctc.0c00204  0.422
2018 Ahmad S, Raza S, Abro A, Liedl KR, Azam SS. Towards novel inhibitors against KdsB: A highly specific and selective broad-spectrum bacterial enzyme. Journal of Biomolecular Structure & Dynamics. 1-47. PMID 29606084 DOI: 10.1080/07391102.2018.1459318  0.58
2017 Ul Haq F, Abro A, Raza S, Liedl KR, Azam SS. Molecular dynamics simulation studies of novel β-lactamase inhibitor. Journal of Molecular Graphics & Modelling. 74: 143-152. PMID 28432959 DOI: 10.1016/j.jmgm.2017.03.002  0.595
2016 Abbasi S, Raza S, Azam SS, Liedl KR, Fuchs JE. Interaction mechanisms of a melatonergic inhibitor in the melatonin synthesis pathway Journal of Molecular Liquids. 221: 507-517. DOI: 10.1016/j.molliq.2016.06.034  0.597
2010 KROEMER RT, GSTACH H, LIEDL KR, RODE BM. ChemInform Abstract: 1,2-Carbon to Nitrogen Migrations. Part 2. Ab initio Study on the Rearrangement of (α-Methylazo)alkyl Isocyanates. Cheminform. 26: no-no. DOI: 10.1002/CHIN.199513038  0.361
2003 Zaheer-Ul-Haq ZU, Wellenzohn B, Liedl KR, Rode BM. Molecular docking studies of natural cholinesterase-inhibiting steroidal alkaloids from Sarcococca saligna. Journal of Medicinal Chemistry. 46: 5087-90. PMID 14584959 DOI: 10.1021/jm0309194  0.448
2001 Loeffler HH, Sotriffer CA, Winger RH, Liedl KR, Rode BM. Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine Journal of Computational Chemistry. 22: 846-860. DOI: 10.1002/jcc.1050  0.391
2000 Sotriffer CA, Rode BM, Varga JM, Liedl KR. Elbow flexibility and ligand-induced domain rearrangements in antibody Fab NC6.8: large effects of a small hapten. Biophysical Journal. 79: 614-28. PMID 10919996 DOI: 10.1016/S0006-3495(00)76320-X  0.478
2000 Sotriffer CA, Flader W, Winger RH, Rode BM, Liedl KR, Varga JM. Automated docking of ligands to antibodies: methods and applications. Methods (San Diego, Calif.). 20: 280-91. PMID 10694451 DOI: 10.1006/METH.1999.0922  0.463
2000 Gargallo R, Sotriffer CA, Liedl KR, Rode BM. Application of multivariate data analysis methods to comparative molecular field analysis (CoMFA) data: proton affinities and pKa prediction for nucleic acids components. Journal of Computer-Aided Molecular Design. 13: 611-23. PMID 10584219 DOI: 10.1023/A:1008005522776  0.416
1999 Sotriffer CA, Flader W, Cooper A, Rode BM, Linthicum DS, Liedl KR, Varga JM. Ligand binding by antibody IgE Lb4: assessment of binding site preferences using microcalorimetry, docking, and free energy simulations. Biophysical Journal. 76: 2966-77. PMID 10354424 DOI: 10.1016/S0006-3495(99)77451-5  0.478
1999 Marini GW, Liedl KR, Rode BM. Investigation of Cu2+ Hydration and the Jahn−Teller Effect in Solution by QM/MM Monte Carlo Simulations The Journal of Physical Chemistry A. 103: 11387-11393. DOI: 10.1021/JP992015T  0.38
1998 Tonmunphean S, Kokpol S, Parasuk V, Wolschann P, Winger RH, Liedl KR, Rode BM. Comparative molecular field analysis of artemisinin derivatives: ab initio versus semiempirical optimized structures. Journal of Computer-Aided Molecular Design. 12: 397-409. PMID 9777497 DOI: 10.1023/A:1008002602653  0.398
1998 Sotriffer CA, Liedl KR, Linthicum DS, Rode BM, Varga JM. Ligand-induced domain movement in an antibody Fab: molecular dynamics studies confirm the unique domain movement observed experimentally for Fab NC6.8 upon complexation and reveal its segmental flexibility. Journal of Molecular Biology. 278: 301-6. PMID 9571052 DOI: 10.1006/JMBI.1998.1684  0.462
1998 Loerting T, Liedl KR, Rode BM. Predictions of rate constants and estimates for tunneling splittings of concerted proton transfer in small cyclic water clusters The Journal of Chemical Physics. 109: 2672-2679. DOI: 10.1063/1.476866  0.372
1998 Tongraar A, Liedl KR, Rode BM. Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+and K+in Water:  From Structure Making to Structure Breaking Effects The Journal of Physical Chemistry A. 102: 10340-10347. DOI: 10.1021/JP982270Y  0.422
1998 Remko M, Liedl KR, Rode BM. Structure, Reaction Enthalpies, Entropies, and Free Energies of Cation−Molecule Complexes. A Theoretical Study by Means of the ab Initio Complete Basis Set CBS-Q Method The Journal of Physical Chemistry A. 102: 771-777. DOI: 10.1021/JP9725801  0.417
1998 Loerting T, Liedl KR, Rode BM. Large Curvature Tunneling Effects Reveal Concerted Hydrogen Exchange Rates in Cyclic Hydrogen Fluoride Clusters Comparable to Carboxylic Acid Dimers Journal of the American Chemical Society. 120: 404-412. DOI: 10.1021/JA972799T  0.41
1998 Tongraar A, Liedl KR, Rode BM. The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics Chemical Physics Letters. 286: 56-64. DOI: 10.1016/S0009-2614(98)00064-5  0.429
1997 Winger RH, Liedl KR, Sotriffer CA, Gamper AM, Rode BM, Kroemer RT, Varga JM. Prediction of IgE(Lb4)-ligand complex structures by automated docking. Journal of Molecular Recognition : Jmr. 9: 239-46. PMID 8938597 DOI: 10.1002/(SICI)1099-1352(199605)9:3<239::AID-JMR265>3.0.CO;2-F  0.469
1997 Sotriffer CA, Winger RH, Liedl KR, Rode BM, Varga JM. Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4. Journal of Computer-Aided Molecular Design. 10: 305-20. PMID 8877702 DOI: 10.1007/BF00124500  0.445
1997 Liedl KR, Sekušak S, Kroemer RT, Rode BM. New Insights into the Dynamics of Concerted Proton Tunneling in Cyclic Water and Hydrogen Fluoride Clusters The Journal of Physical Chemistry A. 101: 4707-4716. DOI: 10.1021/JP9712462  0.406
1997 Tongraar A, Liedl KR, Rode BM. Solvation of Ca2+in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics The Journal of Physical Chemistry A. 101: 6299-6309. DOI: 10.1021/JP970963T  0.385
1997 Sekušak S, Liedl KR, Rode BM, Sabljić A. Reaction-Path Dynamics of Hydroxyl Radical Reactions with Ethane and Haloethanes The Journal of Physical Chemistry A. 101: 4245-4253. DOI: 10.1021/JP964006F  0.363
1997 Remko M, Liedl KR, Rode BM. How acidic are thiocarboxylic S-acids and thiosilanoic S-acids (XYOSH, X = H, F, Cl, CH3, NH2; Y = C, Si)? Journal of Molecular Structure: Theochem. 418: 179-187. DOI: 10.1016/S0166-1280(96)05025-7  0.366
1996 Gamper AM, Winger RH, Liedl KR, Sotriffer CA, Varga JM, Kroemer RT, Rode BM. Comparative molecular field analysis of haptens docked to the multispecific antibody IgE(Lb4) Journal of Medicinal Chemistry. 39: 3882-8. PMID 8831754 DOI: 10.1021/JM960229I  0.454
1996 Sotriffer CA, Liedl KR, Winger RH, Gamper AM, Kroemer RT, Linthicum DS, Rode BM, Varga JM. Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analysed by computer-aided automated docking. Molecular Immunology. 33: 129-44. PMID 8649435 DOI: 10.1016/0161-5890(95)00124-7  0.464
1996 Remko M, Liedl KR, Rode BM. Gas-phase acidities of HM(=X)XH (MC, Si; XO, S) acids calculated by ab initio molecular orbital methods at the G2 level of theory Chemical Physics Letters. 263: 379-384. DOI: 10.1016/S0009-2614(96)01251-1  0.396
1996 Kerdcharoen T, Liedl KR, Rode BM. A QM/MM simulation method applied to the solution of Li+ in liquid ammonia Chemical Physics. 211: 313-323. DOI: 10.1016/0301-0104(96)00152-8  0.376
1996 Kerdcharoen T, Liedl KR, Rode BM. Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics Journal of Computational Chemistry. 17: 1564-1570. DOI: 10.1002/(SICI)1096-987X(199610)17:13<1564::AID-JCC8>3.0.CO;2-Q  0.385
1995 Remko M, Liedl KR, Rode BM. Interaction of local anaesthetics with an anionic receptor site. An ab initio SCF study on procaine, lidocaine, tocainide and mexiletine and their HCO2− complexes Journal of Molecular Structure: Theochem. 343: 141-147. DOI: 10.1016/0166-1280(95)90543-X  0.41
1995 Remko M, Liedl KR, Rode BM. Cation binding effect on hydrogen bonding and the energetics of proton transfer in the system (CH3)3NH+…−OCOH Journal of Molecular Structure: Theochem. 336: 7-15. DOI: 10.1016/0166-1280(94)04107-4  0.411
1995 Schwendinger MG, Tattler R, Saetia S, Liedl KR, Kroemer RT, Rode BM. Salt induced peptide formation: on the selectivity of the copper induced peptide formation under possible prebiotic conditions Inorganica Chimica Acta. 228: 207-214. DOI: 10.1016/0020-1693(94)04186-Y  0.35
1995 Liedl KR, Kroemer RT, Rode BM. Hydrogen transitions between (HF)n Cnh structures (n=2−5) via Dnh transition states as models for hydrogen tunneling in hydrogen fluoride clusters Chemical Physics Letters. 246: 455-462. DOI: 10.1016/0009-2614(95)01135-3  0.387
1994 Kroemer RT, Gstach H, Liedl KR, Rode BM. 1,2-Shift of Carbon to Electron-Deficient Nitrogen Is Not a Nucleophilic Rearrangement. Ab Initio Study on a 1,2-Rearrangement in 1,2,4-Triazolium Salts Journal of the American Chemical Society. 116: 6277-6283. DOI: 10.1021/JA00093A030  0.373
1994 Kroemer RT, Gstach H, Liedl KR, Rode BM. Migratory aptitude of hydrogen and stabilization of the transition-state by the non-migrating substituent in 1,2-migrations to electron deficient nitrogen Chemical Physics Letters. 231: 289-294. DOI: 10.1016/0009-2614(94)01240-7  0.373
1993 Saetia S, Liedl KR, Eder AH, Rode BM. Evaporation cycle experiments--a simulation of salt-induced peptide synthesis under possible prebiotic conditions. Origins of Life and Evolution of the Biosphere : the Journal of the International Society For the Study of the Origin of Life. 23: 167-76. PMID 8316349 DOI: 10.1007/BF01581836  0.405
1993 Remko M, Liedl KR, Rode BM. Structure and acidity of carbamic acid, and its thio, dithio and sila dervatives Journal of the Chemical Society, Faraday Transactions. 89: 2375. DOI: 10.1039/FT9938902375  0.39
1992 Liedl KR, Rode BM. Ab initio calculations concerning the reaction mechanism of the copper(II) catalyzed glycine condensation in aqueous sodium chloride solution Chemical Physics Letters. 197: 181-186. DOI: 10.1016/0009-2614(92)86044-I  0.392
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