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Items: 1 to 50 of 56

1.

A quantitative model of human neurodegenerative diseases involving protein aggregation.

Kepp KP.

Neurobiol Aging. 2019 Apr 10;80:46-55. doi: 10.1016/j.neurobiolaging.2019.04.001. [Epub ahead of print]

PMID:
31102901
2.
3.

The Metal Hydride Problem of Computational Chemistry: Origins and Consequences.

Moltved KA, Kepp KP.

J Phys Chem A. 2019 Apr 4;123(13):2888-2900. doi: 10.1021/acs.jpca.9b02367. Epub 2019 Mar 22.

PMID:
30884233
4.

Computing the Pathogenicity of Alzheimer's Disease Presenilin 1 Mutations.

Tang N, Dehury B, Kepp KP.

J Chem Inf Model. 2019 Feb 25;59(2):858-870. doi: 10.1021/acs.jcim.8b00896. Epub 2019 Feb 11.

PMID:
30681848
5.

A structural-chemical explanation of fungal laccase activity.

Mehra R, Muschiol J, Meyer AS, Kepp KP.

Sci Rep. 2018 Nov 23;8(1):17285. doi: 10.1038/s41598-018-35633-8.

6.

Aβ42/Aβ40 Ratios of Presenilin 1 Mutations Correlate with Clinical Onset of Alzheimer's Disease.

Tang N, Kepp KP.

J Alzheimers Dis. 2018;66(3):939-945. doi: 10.3233/JAD-180829.

PMID:
30412504
7.

Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions.

Kepp KP.

J Phys Chem A. 2018 Sep 20;122(37):7464-7471. doi: 10.1021/acs.jpca.8b06674. Epub 2018 Sep 11.

PMID:
30156111
8.

Electron Transfer of Hydrated Transition-Metal Ions and the Electronic State of Co3+(aq).

Nielsen MT, Moltved KA, Kepp KP.

Inorg Chem. 2018 Jul 2;57(13):7914-7924. doi: 10.1021/acs.inorgchem.8b01011. Epub 2018 Jun 14.

PMID:
29902004
9.

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory.

Moltved KA, Kepp KP.

J Chem Theory Comput. 2018 Jul 10;14(7):3479-3492. doi: 10.1021/acs.jctc.8b00143. Epub 2018 Jun 12.

PMID:
29812932
10.

Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional.

Siig OS, Kepp KP.

J Phys Chem A. 2018 Apr 26;122(16):4208-4217. doi: 10.1021/acs.jpca.8b02027. Epub 2018 Apr 13.

PMID:
29630380
11.

Redox Potentials and Electronic States of Iron Porphyrin IX Adsorbed on Single Crystal Gold Electrode Surfaces.

Zhang L, Kepp KP, Ulstrup J, Zhang J.

Langmuir. 2018 Mar 27;34(12):3610-3618. doi: 10.1021/acs.langmuir.8b00163. Epub 2018 Mar 13.

PMID:
29510058
12.

Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals.

Ji L, Ji S, Wang C, Kepp KP.

Environ Sci Technol. 2018 Apr 3;52(7):4422-4431. doi: 10.1021/acs.est.8b00601. Epub 2018 Mar 12.

PMID:
29490136
13.

Energy vs. density on paths toward more exact density functionals.

Kepp KP.

Phys Chem Chem Phys. 2018 Mar 14;20(11):7538-7548. doi: 10.1039/c7cp07730k.

PMID:
29488985
14.

Trends in Strong Chemical Bonding in C2, CN, CN-, CO, N2, NO, NO+, and O2.

Kepp KP.

J Phys Chem A. 2017 Nov 30;121(47):9092-9098. doi: 10.1021/acs.jpca.7b08201. Epub 2017 Nov 16.

PMID:
29112409
15.

Membrane Dynamics of γ-Secretase Provides a Molecular Basis for β-Amyloid Binding and Processing.

Somavarapu AK, Kepp KP.

ACS Chem Neurosci. 2017 Nov 15;8(11):2424-2436. doi: 10.1021/acschemneuro.7b00208. Epub 2017 Aug 25.

PMID:
28841371
16.

The Pathogenic A2V Mutant Exhibits Distinct Aggregation Kinetics, Metal Site Structure, and Metal Exchange of the Cu2+ -Aβ Complex.

Somavarapu AK, Shen F, Teilum K, Zhang J, Mossin S, Thulstrup PW, Bjerrum MJ, Tiwari MK, Szunyogh D, Søtofte PM, Kepp KP, Hemmingsen L.

Chemistry. 2017 Oct 4;23(55):13591-13595. doi: 10.1002/chem.201703440. Epub 2017 Sep 5.

PMID:
28815875
17.

Heme isomers substantially affect heme's electronic structure and function.

Kepp KP.

Phys Chem Chem Phys. 2017 Aug 23;19(33):22355-22362. doi: 10.1039/c7cp03285d.

PMID:
28805222
18.

Comment on "Density functional theory is straying from the path toward the exact functional".

Kepp KP.

Science. 2017 May 5;356(6337):496. doi: 10.1126/science.aam9364.

PMID:
28473557
19.

Superoxide dismutase 1 is positively selected to minimize protein aggregation in great apes.

Dasmeh P, Kepp KP.

Cell Mol Life Sci. 2017 Aug;74(16):3023-3037. doi: 10.1007/s00018-017-2519-8. Epub 2017 Apr 7.

PMID:
28389720
20.

Benchmarking Density Functionals for Chemical Bonds of Gold.

Kepp KP.

J Phys Chem A. 2017 Mar 9;121(9):2022-2034. doi: 10.1021/acs.jpca.6b12086. Epub 2017 Feb 24.

PMID:
28211697
21.

Ten Challenges of the Amyloid Hypothesis of Alzheimer's Disease.

Kepp KP.

J Alzheimers Dis. 2017;55(2):447-457.

PMID:
27662304
22.

A Quantitative Scale of Oxophilicity and Thiophilicity.

Kepp KP.

Inorg Chem. 2016 Sep 19;55(18):9461-70. doi: 10.1021/acs.inorgchem.6b01702. Epub 2016 Aug 31.

PMID:
27580183
23.

Alzheimer's disease due to loss of function: A new synthesis of the available data.

Kepp KP.

Prog Neurobiol. 2016 Aug;143:36-60. doi: 10.1016/j.pneurobio.2016.06.004. Epub 2016 Jun 18. Review.

PMID:
27327400
24.

Tracking evolution of myoglobin stability in cetaceans using experimentally calibrated computational methods that account for generic protein relaxation.

Holm J, Dasmeh P, Kepp KP.

Biochim Biophys Acta. 2016 Jul;1864(7):825-34. doi: 10.1016/j.bbapap.2016.04.004. Epub 2016 Apr 9.

PMID:
27068539
25.

Theoretical Study of Spin Crossover in 30 Iron Complexes.

Kepp KP.

Inorg Chem. 2016 Mar 21;55(6):2717-27. doi: 10.1021/acs.inorgchem.5b02371. Epub 2016 Feb 25.

PMID:
26913489
26.

The dynamic mechanism of presenilin-1 function: Sensitive gate dynamics and loop unplugging control protein access.

Somavarapu AK, Kepp KP.

Neurobiol Dis. 2016 May;89:147-56. doi: 10.1016/j.nbd.2016.02.008. Epub 2016 Feb 4.

PMID:
26852951
27.

Loss of stability and hydrophobicity of presenilin 1 mutations causing Alzheimer's disease.

Somavarapu AK, Kepp KP.

J Neurochem. 2016 Apr;137(1):101-11. doi: 10.1111/jnc.13535. Epub 2016 Feb 11.

28.

Direct Correlation of Cell Toxicity to Conformational Ensembles of Genetic Aβ Variants.

Somavarapu AK, Kepp KP.

ACS Chem Neurosci. 2015 Dec 16;6(12):1990-6. doi: 10.1021/acschemneuro.5b00238. Epub 2015 Oct 15.

PMID:
26447342
29.

Modeling the Aggregation Propensity and Toxicity of Amyloid-β Variants.

Tiwari MK, Kepp KP.

J Alzheimers Dis. 2015;47(1):215-29. doi: 10.3233/JAD-150046.

PMID:
26402770
30.

The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models.

Somavarapu AK, Kepp KP.

Chemphyschem. 2015 Oct 26;16(15):3278-89. doi: 10.1002/cphc.201500415. Epub 2015 Aug 19.

PMID:
26256268
31.

β-Amyloid pathogenesis: Chemical properties versus cellular levels.

Tiwari MK, Kepp KP.

Alzheimers Dement. 2016 Feb;12(2):184-194. doi: 10.1016/j.jalz.2015.06.1895. Epub 2015 Jul 28.

PMID:
26225732
32.

Towards a "Golden Standard" for computing globin stability: Stability and structure sensitivity of myoglobin mutants.

Kepp KP.

Biochim Biophys Acta. 2015 Oct;1854(10 Pt A):1239-48. doi: 10.1016/j.bbapap.2015.06.002. Epub 2015 Jun 6.

PMID:
26054434
33.

Spin propensities of octahedral complexes from density functional theory.

Mortensen SR, Kepp KP.

J Phys Chem A. 2015 Apr 30;119(17):4041-50. doi: 10.1021/acs.jpca.5b01626. Epub 2015 Apr 17.

PMID:
25856244
34.

Genotype-property patient-phenotype relations suggest that proteome exhaustion can cause amyotrophic lateral sclerosis.

Kepp KP.

PLoS One. 2015 Mar 23;10(3):e0118649. doi: 10.1371/journal.pone.0118649. eCollection 2015.

35.

Mutants of Micromonospora viridifaciens sialidase have highly variable activities on natural and non-natural substrates.

Jers C, Guo Y, Kepp KP, Mikkelsen JD.

Protein Eng Des Sel. 2015 Feb;28(2):37-44. doi: 10.1093/protein/gzu054. Epub 2015 Jan 7.

PMID:
25573534
36.

Halide binding and inhibition of laccase copper clusters: the role of reorganization energy.

Kepp KP.

Inorg Chem. 2015 Jan 20;54(2):476-83. doi: 10.1021/ic5021466. Epub 2014 Dec 23.

PMID:
25532722
37.

Pathogenic properties of Alzheimer's β-amyloid identified from structure-property patient-phenotype correlations.

Tiwari MK, Kepp KP.

Dalton Trans. 2015 Feb 14;44(6):2747-54. doi: 10.1039/c4dt03122a.

PMID:
25427879
38.

The influence of selection for protein stability on dN/dS estimations.

Dasmeh P, Serohijos AW, Kepp KP, Shakhnovich EI.

Genome Biol Evol. 2014 Oct 28;6(10):2956-67. doi: 10.1093/gbe/evu223.

39.
40.

Characterization of an alkali- and halide-resistant laccase expressed in E. coli: CotA from Bacillus clausii.

Brander S, Mikkelsen JD, Kepp KP.

PLoS One. 2014 Jun 10;9(6):e99402. doi: 10.1371/journal.pone.0099402. eCollection 2014.

41.

A model of proteostatic energy cost and its use in analysis of proteome trends and sequence evolution.

Kepp KP, Dasmeh P.

PLoS One. 2014 Feb 28;9(2):e90504. doi: 10.1371/journal.pone.0090504. eCollection 2014.

42.

Computing stability effects of mutations in human superoxide dismutase 1.

Kepp KP.

J Phys Chem B. 2014 Feb 20;118(7):1799-812. doi: 10.1021/jp4119138. Epub 2014 Feb 6.

PMID:
24472010
43.

Rational design of a new Trypanosoma rangeli trans-sialidase for efficient sialylation of glycans.

Jers C, Michalak M, Larsen DM, Kepp KP, Li H, Guo Y, Kirpekar F, Meyer AS, Mikkelsen JD.

PLoS One. 2014 Jan 3;9(1):e83902. doi: 10.1371/journal.pone.0083902. eCollection 2014.

44.

Unfolding simulations of holomyoglobin from four mammals: identification of intermediates and β-sheet formation from partially unfolded states.

Dasmeh P, Kepp KP.

PLoS One. 2013 Dec 27;8(12):e80308. doi: 10.1371/journal.pone.0080308. eCollection 2013.

45.

O2 binding to heme is strongly facilitated by near-degeneracy of electronic states.

Kepp KP.

Chemphyschem. 2013 Oct 21;14(15):3551-8. doi: 10.1002/cphc.201300658. Epub 2013 Aug 22.

PMID:
24039100
46.

Stability Mechanisms of Laccase Isoforms using a Modified FoldX Protocol Applicable to Widely Different Proteins.

Christensen NJ, Kepp KP.

J Chem Theory Comput. 2013 Jul 9;9(7):3210-23. doi: 10.1021/ct4002152. Epub 2013 Jun 25.

PMID:
26583998
47.

Stability mechanisms of a thermophilic laccase probed by molecular dynamics.

Christensen NJ, Kepp KP.

PLoS One. 2013 Apr 29;8(4):e61985. doi: 10.1371/journal.pone.0061985. Print 2013.

48.

Positively selected sites in cetacean myoglobins contribute to protein stability.

Dasmeh P, Serohijos AW, Kepp KP, Shakhnovich EI.

PLoS Comput Biol. 2013;9(3):e1002929. doi: 10.1371/journal.pcbi.1002929. Epub 2013 Mar 7.

49.

Effect of distal interactions on O2 binding to heme.

Kepp KP, Dasmeh P.

J Phys Chem B. 2013 Apr 11;117(14):3755-70. doi: 10.1021/jp400260u. Epub 2013 Apr 1.

PMID:
23489162
50.

Accurate stabilities of laccase mutants predicted with a modified FoldX protocol.

Christensen NJ, Kepp KP.

J Chem Inf Model. 2012 Nov 26;52(11):3028-42. doi: 10.1021/ci300398z. Epub 2012 Nov 1.

PMID:
23102044

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