Nieuwland C, Hamlin T, Fonseca Guerra C, Barone G, Bickelhaupt F
ChemistryOpen. 2022; 11(2):e202100231.
PMID: 35083880
PMC: 8805170.
DOI: 10.1002/open.202100231.
Rostkowski M, Schurner H, Sowinska A, Vasquez L, Przydacz M, Elsner M
J Phys Chem B. 2021; 125(51):13868-13885.
PMID: 34908428
PMC: 8724799.
DOI: 10.1021/acs.jpcb.1c05574.
Alghanmi R, Basha M, Soliman S, Alsaeedi R
Molecules. 2021; 26(19).
PMID: 34641581
PMC: 8512129.
DOI: 10.3390/molecules26196037.
Spiegelman F, Tarrat N, Cuny J, Dontot L, Posenitskiy E, Marti C
Adv Phys X. 2020; 5(1):1710252.
PMID: 33154977
PMC: 7116320.
DOI: 10.1080/23746149.2019.1710252.
Arabi A
Philos Trans A Math Phys Eng Sci. 2016; 374(2080).
PMID: 27698041
PMC: 5052729.
DOI: 10.1098/rsta.2016.0145.
Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics.
Daschakraborty S, Kiefer P, Miller Y, Motro Y, Pines D, Pines E
J Phys Chem B. 2016; 120(9):2271-80.
PMID: 26879554
PMC: 5763008.
DOI: 10.1021/acs.jpcb.5b12742.
Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C 1 symmetry: experimental and theoretical approaches.
Ozhan Kocakaya S, Turgut Y, Pirinccioglu N
J Mol Model. 2015; 21(3):55.
PMID: 25701087
DOI: 10.1007/s00894-015-2604-6.
B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands.
Barone G, Fonseca Guerra C, Bickelhaupt F
ChemistryOpen. 2014; 2(5-6):186-93.
PMID: 24551565
PMC: 3892189.
DOI: 10.1002/open.201300019.
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.
Isegawa M, Fiedler L, Leverentz H, Wang Y, Nachimuthu S, Gao J
J Chem Theory Comput. 2013; 9(1):33-45.
PMID: 23704835
PMC: 3658842.
DOI: 10.1021/ct300509d.
The multiple roles of histidine in protein interactions.
Liao S, Du Q, Meng J, Pang Z, Huang R
Chem Cent J. 2013; 7(1):44.
PMID: 23452343
PMC: 3599372.
DOI: 10.1186/1752-153X-7-44.
Factors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical study.
Liao M, Huang M, Watts J
J Inorg Biochem. 2012; 118:28-38.
PMID: 23123336
PMC: 3518654.
DOI: 10.1016/j.jinorgbio.2012.09.011.
Insight on the interaction of polychlorobiphenyl with nucleic acid-base.
Abtouche S, Very T, Monari A, Brahimi M, Assfeld X
J Mol Model. 2012; 19(2):581-8.
PMID: 22972692
DOI: 10.1007/s00894-012-1580-3.
An improved theoretical approach to the empirical corrections of density functional theory.
Lii J, Hu C
J Comput Aided Mol Des. 2011; 26(2):199-213.
PMID: 22198476
DOI: 10.1007/s10822-011-9534-x.
A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.
Whitfield T, Varma S, Harder E, Lamoureux G, Rempe S, Roux B
J Chem Theory Comput. 2011; 3(6):2068-2082.
PMID: 21785577
PMC: 3141218.
DOI: 10.1021/ct700172b.
Stereoselectivity in Oxyallyl-Furan 4+3 Cycloadditions: Control of Intermediate Conformations and Dispersive Stabilisation with Evans' Oxazolidinones.
Krenske E, Houk K, Lohse A, Antoline J, Hsung R
Chem Sci. 2011; 1(3):387-392.
PMID: 21572919
PMC: 3092307.
DOI: 10.1039/C0SC00280A.
Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions.
Wheeler S, McNeil A, Muller P, Swager T, Houk K
J Am Chem Soc. 2010; 132(10):3304-11.
PMID: 20158182
PMC: 2838923.
DOI: 10.1021/ja903653j.
A simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations.
Troitzsch R, Tulip P, Crain J, Martyna G
Biophys J. 2008; 95(11):5014-20.
PMID: 18790850
PMC: 2586571.
DOI: 10.1529/biophysj.108.134916.
On the existence of MH(n) species with M = Al, Ga and n = 4, 5, 6. Computational study of structures, stabilities and bonding.
Moc J, Bober K, Panek J
J Mol Model. 2005; 12(1):93-100.
PMID: 16160863
DOI: 10.1007/s00894-005-0010-1.