Florentina Tofoleanu
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Explore the profile of Florentina Tofoleanu including associated specialties, affiliations and a list of published articles.
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16
Citations
284
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Recent Articles
1.
Maschietto F, Morzan U, Tofoleanu F, Gheeraert A, Chaudhuri A, Kyro G, et al.
Nat Commun
. 2023 May;
14(1):2611.
PMID: 37147327
No abstract available.
2.
Maschietto F, Morzan U, Tofoleanu F, Gheeraert A, Chaudhuri A, Kyro G, et al.
Nat Commun
. 2023 Apr;
14(1):2239.
PMID: 37076500
Allosteric drugs have the potential to revolutionize biomedicine due to their enhanced selectivity and protection against overdosage. However, we need to better understand allosteric mechanisms in order to fully harness...
3.
Tywoniuk B, Yuan Y, McCartan S, Szydlowska B, Tofoleanu F, Brooks B, et al.
J Phys Chem B
. 2018 Oct;
122(49):11535-11545.
PMID: 30335383
Nanoscale fibrils formed by amyloid peptides have a polymorphic character, adopting several types of molecular structures in similar growth conditions. As shown by experimental (e.g., solid-state NMR) and computational studies,...
4.
Nishikawa N, Han K, Wu X, Tofoleanu F, Brooks B
J Comput Aided Mol Des
. 2018 Oct;
32(10):1075-1086.
PMID: 30324304
We calculate the absolute binding free energies of tetra-methylated octa-acids host-guest systems as a part of the SAMPL6 blind challenge (receipt ID vq30p). We employed two different free energy simulation...
5.
Knecht K, Buzovetsky O, Schneider C, Thomas D, Srikanth V, Kaderali L, et al.
Proc Natl Acad Sci U S A
. 2018 Oct;
115(43):E10022-E10031.
PMID: 30305425
SAMHD1 is a deoxynucleoside triphosphate triphosphohydrolase (dNTPase) that depletes cellular dNTPs in noncycling cells to promote genome stability and to inhibit retroviral and herpes viral replication. In addition to being...
6.
Han K, Hudson P, Jones M, Nishikawa N, Tofoleanu F, Brooks B
J Comput Aided Mol Des
. 2018 Aug;
32(10):1059-1073.
PMID: 30084077
This study reports the results of binding free energy calculations for CB[8] host-guest systems in the SAMPL6 blind challenge (receipt ID 3z83m). Force-field parameters were developed specific for each of...
7.
Tofoleanu F, Yuan Y, Pickard 4th F, Tywoniuk B, Brooks B, Buchete N
J Phys Chem B
. 2018 Feb;
122(21):5657-5665.
PMID: 29406755
Human islet amyloid polypeptide (hIAPP), also known as amylin, is a 37-amino-acid peptide, co-secreted with insulin, and widely found in fibril form in type-2 diabetes patients. By using all-atom molecular...
8.
Tofoleanu F, Lee J, Pickard Iv F, Konig G, Huang J, Baek M, et al.
J Comput Aided Mol Des
. 2016 Oct;
31(1):107-118.
PMID: 27696242
As part of the SAMPL5 blind prediction challenge, we calculate the absolute binding free energies of six guest molecules to an octa-acid (OAH) and to a methylated octa-acid (OAMe). We...
9.
Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge
Lee J, Tofoleanu F, Pickard 4th F, Konig G, Huang J, Damjanovic A, et al.
J Comput Aided Mol Des
. 2016 Sep;
31(1):71-85.
PMID: 27677749
Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations....
10.
Pickard 4th F, Konig G, Tofoleanu F, Lee J, Simmonett A, Shao Y, et al.
J Comput Aided Mol Des
. 2016 Sep;
30(11):1087-1100.
PMID: 27646286
The computation of distribution coefficients between polar and apolar phases requires both an accurate characterization of transfer free energies between phases and proper accounting of ionization and protomerization. We present...