-
1
-
-
77953631827
-
A medicinal chemist's guide to molecular interactions
-
Bissantz, C.; Kuhn, B.; Stahl, M. A medicinal chemist's guide to molecular interactions J. Med. Chem. 2010, 53 (14) 5061-5084
-
(2010)
J. Med. Chem.
, vol.53
, Issue.14
, pp. 5061-5084
-
-
Bissantz, C.1
Kuhn, B.2
Stahl, M.3
-
2
-
-
79960205886
-
Addressing Methionine in Molecular Design through Directed Sulfur-Halogen Bonds
-
Wilcken, R.; Zimmermann, M. O.; Lange, A.; Zahn, S.; Kirchner, B.; Boeckler, F. M. Addressing Methionine in Molecular Design through Directed Sulfur-Halogen Bonds J. Chem. Theory Comput. 2011, 7 (7) 2307-2315
-
(2011)
J. Chem. Theory Comput.
, vol.7
, Issue.7
, pp. 2307-2315
-
-
Wilcken, R.1
Zimmermann, M.O.2
Lange, A.3
Zahn, S.4
Kirchner, B.5
Boeckler, F.M.6
-
3
-
-
84867329977
-
Using halogen bonds to address the protein backbone: A systematic evaluation
-
Wilcken, R.; Zimmermann, M.; Lange, A.; Zahn, S.; Boeckler, F. Using halogen bonds to address the protein backbone: a systematic evaluation J. Comput.-Aided Mol. Des. 2012, 26 (8) 935-945
-
(2012)
J. Comput.-Aided Mol. Des.
, vol.26
, Issue.8
, pp. 935-945
-
-
Wilcken, R.1
Zimmermann, M.2
Lange, A.3
Zahn, S.4
Boeckler, F.5
-
4
-
-
84874632186
-
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
-
Wilcken, R.; Zimmermann, M. O.; Lange, A.; Joerger, A. C.; Boeckler, F. M. Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology J. Med. Chem. 2013, 56 (4) 1363-1388
-
(2013)
J. Med. Chem.
, vol.56
, Issue.4
, pp. 1363-1388
-
-
Wilcken, R.1
Zimmermann, M.O.2
Lange, A.3
Joerger, A.C.4
Boeckler, F.M.5
-
5
-
-
0000728179
-
The Structure of Bromine 1,4-Dioxanate
-
Hassel, O.; Hvoslef, J. The Structure of Bromine 1,4-Dioxanate Acta Chem. Scand. 1954, 8, 873-873
-
(1954)
Acta Chem. Scand.
, vol.8
, pp. 873-873
-
-
Hassel, O.1
Hvoslef, J.2
-
6
-
-
49649125704
-
Halogen Bonding in Supramolecular Chemistry
-
Metrangolo, P.; Meyer, F.; Pilati, T.; Resnati, G.; Terraneo, G. Halogen Bonding in Supramolecular Chemistry Angew. Chem., Int. Ed. 2008, 47 (33) 6114-6127
-
(2008)
Angew. Chem., Int. Ed.
, vol.47
, Issue.33
, pp. 6114-6127
-
-
Metrangolo, P.1
Meyer, F.2
Pilati, T.3
Resnati, G.4
Terraneo, G.5
-
7
-
-
10044239249
-
Halogen bonds in biological molecules
-
Auffinger, P.; Hays, F. A.; Westhof, E.; Ho, P. S. Halogen bonds in biological molecules Proc. Natl. Acad. Sci. U.S.A. 2004, 101 (48) 16789-16794
-
(2004)
Proc. Natl. Acad. Sci. U.S.A.
, vol.101
, Issue.48
, pp. 16789-16794
-
-
Auffinger, P.1
Hays, F.A.2
Westhof, E.3
Ho, P.S.4
-
8
-
-
33846676142
-
Halogen bonding: The sigma-hole
-
Clark, T.; Hennemann, M.; Murray, J. S.; Politzer, P. Halogen bonding: the sigma-hole J. Mol. Model. 2007, 13 (2) 291-296
-
(2007)
J. Mol. Model.
, vol.13
, Issue.2
, pp. 291-296
-
-
Clark, T.1
Hennemann, M.2
Murray, J.S.3
Politzer, P.4
-
9
-
-
78650168509
-
Directional Weak Intermolecular Interactions: Sigma-Hole Bonding
-
Murray, J. S.; Riley, K. E.; Politzer, P.; Clark, T. Directional Weak Intermolecular Interactions: sigma-Hole Bonding Aust. J. Chem. 2010, 63 (12) 1598-1607
-
(2010)
Aust. J. Chem.
, vol.63
, Issue.12
, pp. 1598-1607
-
-
Murray, J.S.1
Riley, K.E.2
Politzer, P.3
Clark, T.4
-
10
-
-
33846687108
-
An overview of halogen bonding
-
Politzer, P.; Lane, P.; Concha, M. C.; Ma, Y. G.; Murray, J. S. An overview of halogen bonding J. Mol. Model. 2007, 13 (2) 305-311
-
(2007)
J. Mol. Model.
, vol.13
, Issue.2
, pp. 305-311
-
-
Politzer, P.1
Lane, P.2
Concha, M.C.3
Ma, Y.G.4
Murray, J.S.5
-
11
-
-
67349235534
-
Expansion of the σ-hole concept
-
Murray, J.; Lane, P.; Politzer, P. Expansion of the σ-hole concept J. Mol. Model. 2009, 15 (6) 723-729
-
(2009)
J. Mol. Model.
, vol.15
, Issue.6
, pp. 723-729
-
-
Murray, J.1
Lane, P.2
Politzer, P.3
-
12
-
-
84857801456
-
Sigma-holes, pi-holes and electrostatically-driven interactions
-
Murray, J. S.; Lane, P.; Clark, T.; Riley, K. E.; Politzer, P. Sigma-holes, pi-holes and electrostatically-driven interactions J. Mol. Model. 2012, 18 (2) 541-548
-
(2012)
J. Mol. Model.
, vol.18
, Issue.2
, pp. 541-548
-
-
Murray, J.S.1
Lane, P.2
Clark, T.3
Riley, K.E.4
Politzer, P.5
-
13
-
-
84877734097
-
Halogen bonding and other sigma-hole interactions: A perspective
-
Politzer, P.; Murray, J. S.; Clark, T. Halogen bonding and other sigma-hole interactions: a perspective Phys. Chem. Chem. Phys. 2013, 15 (27) 11178-11189
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, Issue.27
, pp. 11178-11189
-
-
Politzer, P.1
Murray, J.S.2
Clark, T.3
-
14
-
-
47149109408
-
Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses
-
Riley, K. E.; Hobza, P. Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses J. Chem. Theory Comput. 2008, 4 (2) 232-242
-
(2008)
J. Chem. Theory Comput.
, vol.4
, Issue.2
, pp. 232-242
-
-
Riley, K.E.1
Hobza, P.2
-
15
-
-
61449098598
-
Br-O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone
-
Riley, K. E.; Murray, J. S.; Politzer, P.; Concha, M. C.; Hobza, P. Br-O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone J. Chem. Theory Comput. 2009, 5 (1) 155-163
-
(2009)
J. Chem. Theory Comput.
, vol.5
, Issue.1
, pp. 155-163
-
-
Riley, K.E.1
Murray, J.S.2
Politzer, P.3
Concha, M.C.4
Hobza, P.5
-
16
-
-
65649095907
-
Halogen Bonding, A Novel Interaction for Rational Drug Design?
-
Lu, Y.; Shi, T.; Wang, Y.; Yang, H.; Yan, X.; Luo, X.; Jiang, H.; Zhu, W. Halogen Bonding, A Novel Interaction for Rational Drug Design? J. Med. Chem. 2009, 52 (9) 2854-2862
-
(2009)
J. Med. Chem.
, vol.52
, Issue.9
, pp. 2854-2862
-
-
Lu, Y.1
Shi, T.2
Wang, Y.3
Yang, H.4
Yan, X.5
Luo, X.6
Jiang, H.7
Zhu, W.8
-
17
-
-
77951793408
-
Nonbonding interactions of organic halogens in biological systems: Implications for drug discovery and biomolecular design
-
Lu, Y.; Wang, Y.; Zhu, W. Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design Phys. Chem. Chem. Phys. 2010, 12 (18) 4543-4551
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, Issue.18
, pp. 4543-4551
-
-
Lu, Y.1
Wang, Y.2
Zhu, W.3
-
18
-
-
84876848837
-
Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines
-
Brahmkshatriya, P. S.; Dobes, P.; Fanfrlik, J.; Rezac, J.; Paruch, K.; Bronowska, A.; Lepsik, M.; Hobza, P. Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines Curr. Comput.-Aided Drug Des. 2013, 9 (1) 118-129
-
(2013)
Curr. Comput.-Aided Drug Des.
, vol.9
, Issue.1
, pp. 118-129
-
-
Brahmkshatriya, P.S.1
Dobes, P.2
Fanfrlik, J.3
Rezac, J.4
Paruch, K.5
Bronowska, A.6
Lepsik, M.7
Hobza, P.8
-
19
-
-
79959921557
-
Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, while the Empirical Potential Fails
-
Dobes, P.; Rezac, J.; Fanfrlik, J.; Otyepka, M.; Hobza, P. Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails J. Phys. Chem. B 2011, 115 (26) 8581-8589
-
(2011)
J. Phys. Chem. B
, vol.115
, Issue.26
, pp. 8581-8589
-
-
Dobes, P.1
Rezac, J.2
Fanfrlik, J.3
Otyepka, M.4
Hobza, P.5
-
20
-
-
84866682261
-
Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents
-
Jorgensen, W. L.; Schyman, P. Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents J. Chem. Theory Comput. 2012, 8 (10) 3895-3901
-
(2012)
J. Chem. Theory Comput.
, vol.8
, Issue.10
, pp. 3895-3901
-
-
Jorgensen, W.L.1
Schyman, P.2
-
21
-
-
84859583695
-
On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds
-
Kolar, M.; Hobza, P. On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds J. Chem. Theory Comput. 2012, 8 (4) 1325-1333
-
(2012)
J. Chem. Theory Comput.
, vol.8
, Issue.4
, pp. 1325-1333
-
-
Kolar, M.1
Hobza, P.2
-
22
-
-
67849128457
-
Halogen bonds as orthogonal molecular interactions to hydrogen bonds
-
Voth, A. R.; Khuu, P.; Oishi, K.; Ho, P. S. Halogen bonds as orthogonal molecular interactions to hydrogen bonds Nat. Chem. 2009, 1 (1) 74-79
-
(2009)
Nat. Chem.
, vol.1
, Issue.1
, pp. 74-79
-
-
Voth, A.R.1
Khuu, P.2
Oishi, K.3
Ho, P.S.4
-
23
-
-
35348945340
-
Sigma-Hole bonding and hydrogen bonding: Competitive interactions
-
Politzer, P.; Murray, J. S.; Lane, P. sigma-Hole bonding and hydrogen bonding: Competitive interactions Int. J. Quantum Chem. 2007, 107 (15) 3046-3052
-
(2007)
Int. J. Quantum Chem.
, vol.107
, Issue.15
, pp. 3046-3052
-
-
Politzer, P.1
Murray, J.S.2
Lane, P.3
-
24
-
-
77954591380
-
Directional tendencies of halogen and hydrogen bonds
-
Shields, Z. P.; Murray, J. S.; Politzer, P. Directional tendencies of halogen and hydrogen bonds Int. J. Quantum Chem. 2010, 110 (15) 2823-2832
-
(2010)
Int. J. Quantum Chem.
, vol.110
, Issue.15
, pp. 2823-2832
-
-
Shields, Z.P.1
Murray, J.S.2
Politzer, P.3
-
25
-
-
77954593406
-
Halogen bonding: An electrostatically-driven highly directional noncovalent interaction
-
Politzer, P.; Murray, J. S.; Clark, T. Halogen bonding: an electrostatically-driven highly directional noncovalent interaction Phys. Chem. Chem. Phys. 2010, 12 (28) 7748-7757
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, Issue.28
, pp. 7748-7757
-
-
Politzer, P.1
Murray, J.S.2
Clark, T.3
-
26
-
-
84869055505
-
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
-
Rezac, J.; Riley, K. E.; Hobza, P. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules J. Chem. Theory Comput. 2012, 8 (11) 4285-4292
-
(2012)
J. Chem. Theory Comput.
, vol.8
, Issue.11
, pp. 4285-4292
-
-
Rezac, J.1
Riley, K.E.2
Hobza, P.3
-
27
-
-
84875979464
-
Halogen Bonds: Benchmarks and Theoretical Analysis
-
Kozuch, S.; Martin, J. M. L. Halogen Bonds: Benchmarks and Theoretical Analysis J. Chem. Theory Comput. 2013, 9 (4) 1918-1931
-
(2013)
J. Chem. Theory Comput.
, vol.9
, Issue.4
, pp. 1918-1931
-
-
Kozuch, S.1
Martin, J.M.L.2
-
28
-
-
84855824393
-
7,8-Dichloro-1-oxo-β-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes
-
Huber, K.; Brault, L.; Fedorov, O.; Gasser, C.; Filippakopoulos, P.; Bullock, A. N.; Fabbro, D.; Trappe, J.; Schwaller, J.; Knapp, S.; Bracher, F. 7,8-Dichloro-1-oxo-β-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes J. Med. Chem. 2011, 55 (1) 403-413
-
(2011)
J. Med. Chem.
, vol.55
, Issue.1
, pp. 403-413
-
-
Huber, K.1
Brault, L.2
Fedorov, O.3
Gasser, C.4
Filippakopoulos, P.5
Bullock, A.N.6
Fabbro, D.7
Trappe, J.8
Schwaller, J.9
Knapp, S.10
Bracher, F.11
-
29
-
-
79251579303
-
Specific CLK Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing
-
Fedorov, O.; Huber, K.; Eisenreich, A.; Filippakopoulos, P.; King, O.; Bullock, A. N.; Szklarczyk, D.; Jensen, L. J.; Fabbro, D.; Trappe, J.; Rauch, U.; Bracher, F.; Knapp, S. Specific CLK Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing Chem. Biol. 2011, 18 (1) 67-76
-
(2011)
Chem. Biol.
, vol.18
, Issue.1
, pp. 67-76
-
-
Fedorov, O.1
Huber, K.2
Eisenreich, A.3
Filippakopoulos, P.4
King, O.5
Bullock, A.N.6
Szklarczyk, D.7
Jensen, L.J.8
Fabbro, D.9
Trappe, J.10
Rauch, U.11
Bracher, F.12
Knapp, S.13
-
30
-
-
84859993146
-
Halogen-enriched fragment libraries as leads for drug rescue of mutant p53
-
Wilcken, R.; Liu, X.; Zimmermann, M. O.; Rutherford, T. J.; Fersht, A. R.; Joerger, A. C.; Boeckler, F. M. Halogen-enriched fragment libraries as leads for drug rescue of mutant p53 J. Am. Chem. Soc. 2012, 134 (15) 6810-6818
-
(2012)
J. Am. Chem. Soc.
, vol.134
, Issue.15
, pp. 6810-6818
-
-
Wilcken, R.1
Liu, X.2
Zimmermann, M.O.3
Rutherford, T.J.4
Fersht, A.R.5
Joerger, A.C.6
Boeckler, F.M.7
-
31
-
-
78650706711
-
Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions
-
Hardegger, L. A.; Kuhn, B.; Spinnler, B.; Anselm, L.; Ecabert, R.; Stihle, M.; Gsell, B.; Thoma, R.; Diez, J.; Benz, J.; Plancher, J.-M.; Hartmann, G.; Banner, D. W.; Haap, W.; Diederich, F. Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions Angew. Chem., Int. Ed. 2011, 50 (1) 314-318
-
(2011)
Angew. Chem., Int. Ed.
, vol.50
, Issue.1
, pp. 314-318
-
-
Hardegger, L.A.1
Kuhn, B.2
Spinnler, B.3
Anselm, L.4
Ecabert, R.5
Stihle, M.6
Gsell, B.7
Thoma, R.8
Diez, J.9
Benz, J.10
Plancher, J.-M.11
Hartmann, G.12
Banner, D.W.13
Haap, W.14
Diederich, F.15
-
32
-
-
80055006729
-
Halogen Bonding at the Active Sites of Human Cathepsin L and MEK1 Kinase: Efficient Interactions in Different Environments
-
Hardegger, L. A.; Kuhn, B.; Spinnler, B.; Anselm, L.; Ecabert, R.; Stihle, M.; Gsell, B.; Thoma, R.; Diez, J.; Benz, J.; Plancher, J.-M.; Hartmann, G.; Isshiki, Y.; Morikami, K.; Shimma, N.; Haap, W.; Banner, D. W.; Diederich, F. Halogen Bonding at the Active Sites of Human Cathepsin L and MEK1 Kinase: Efficient Interactions in Different Environments ChemMedChem 2011, 6 (11) 2048-2054
-
(2011)
ChemMedChem
, vol.6
, Issue.11
, pp. 2048-2054
-
-
Hardegger, L.A.1
Kuhn, B.2
Spinnler, B.3
Anselm, L.4
Ecabert, R.5
Stihle, M.6
Gsell, B.7
Thoma, R.8
Diez, J.9
Benz, J.10
Plancher, J.-M.11
Hartmann, G.12
Isshiki, Y.13
Morikami, K.14
Shimma, N.15
Haap, W.16
Banner, D.W.17
Diederich, F.18
-
33
-
-
84863660518
-
Structure-based drug design utilizing halogen bonding: Factor Xa inhibitors
-
In, Washington, D.C. United States, Aug 16-20
-
Lam, P. Y. S.; Clark, C. G.; Smallwood, A. M.; Alexander, R. S., Structure-based drug design utilizing halogen bonding: Factor Xa inhibitors. In 238th ACS National Meeting, Washington, D.C., United States, Aug 16-20, 2009.
-
(2009)
238th ACS National Meeting
-
-
Lam, P.Y.S.1
Clark, C.G.2
Smallwood, A.M.3
Alexander, R.S.4
-
34
-
-
30344455620
-
Enhanced FTase activity achieved via piperazine interaction with catalytic zinc
-
Njoroge, F. G.; Vibulbhan, B.; Pinto, P.; Strickland, C.; Bishop, W. R.; Nomeir, A.; Girijavallabhan, V. Enhanced FTase activity achieved via piperazine interaction with catalytic zinc Bioorg. Med. Chem. Lett. 2006, 16 (4) 984-988
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, Issue.4
, pp. 984-988
-
-
Njoroge, F.G.1
Vibulbhan, B.2
Pinto, P.3
Strickland, C.4
Bishop, W.R.5
Nomeir, A.6
Girijavallabhan, V.7
-
35
-
-
0033578085
-
Tricyclic farnesyl protein transferase inhibitors: Crystallographic and calorimetric studies of structure-activity relationships
-
Strickland, C. L.; Weber, P. C.; Windsor, W. T.; Wu, Z.; Le, H. V.; Albanese, M. M.; Alvarez, C. S.; Cesarz, D.; del Rosario, J.; Deskus, J.; Mallams, A. K.; Njoroge, F. G.; Piwinski, J. J.; Remiszewski, S.; Rossman, R. R.; Taveras, A. G.; Vibulbhan, B.; Doll, R. J.; Girijavallabhan, V. M.; Ganguly, A. K. Tricyclic farnesyl protein transferase inhibitors: crystallographic and calorimetric studies of structure-activity relationships J. Med. Chem. 1999, 42 (12) 2125-2135
-
(1999)
J. Med. Chem.
, vol.42
, Issue.12
, pp. 2125-2135
-
-
Strickland, C.L.1
Weber, P.C.2
Windsor, W.T.3
Wu, Z.4
Le, H.V.5
Albanese, M.M.6
Alvarez, C.S.7
Cesarz, D.8
Del Rosario, J.9
Deskus, J.10
Mallams, A.K.11
Njoroge, F.G.12
Piwinski, J.J.13
Remiszewski, S.14
Rossman, R.R.15
Taveras, A.G.16
Vibulbhan, B.17
Doll, R.J.18
Girijavallabhan, V.M.19
Ganguly, A.K.20
more..
-
36
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27 (15) 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, Issue.15
, pp. 1787-1799
-
-
Grimme, S.1
-
37
-
-
0032502389
-
Basis-set convergence in correlated calculations on Ne, N2, and H2O
-
Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Basis-set convergence in correlated calculations on Ne, N2, and H2O Chem. Phys. Lett. 1998, 286 (3-4) 243-252
-
(1998)
Chem. Phys. Lett.
, vol.286
, Issue.34
, pp. 243-252
-
-
Halkier, A.1
Helgaker, T.2
Jørgensen, P.3
Klopper, W.4
Koch, H.5
Olsen, J.6
Wilson, A.K.7
-
38
-
-
84961980743
-
Cosmo - A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient
-
Klamt, A.; Schüürmann, G. Cosmo-a New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient J. Chem. Soc., Perkin Trans. 2 1993, 5, 799-805
-
(1993)
J. Chem. Soc., Perkin Trans. 2
, vol.5
, pp. 799-805
-
-
Klamt, A.1
Schüürmann, G.2
-
39
-
-
0034725477
-
COSMO-RS: A novel and efficient method for the a priori prediction of thermophysical data of liquids
-
Klamt, A.; Eckert, F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids Fluid Phase Equilib. 2000, 172 (1) 43-72
-
(2000)
Fluid Phase Equilib.
, vol.172
, Issue.1
, pp. 43-72
-
-
Klamt, A.1
Eckert, F.2
-
40
-
-
84888294131
-
Halogen bond tunability II: The varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
-
10.1007/s00894-012-1428-x
-
Riley, K. E.; Murray, J. S.; Fanfrlik, J.; Rezac, J.; Sola, R. J.; Concha, M. C.; Ramos, F. M.; Politzer, P. Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds J. Mol. Model. 2012, 10.1007/s00894-012-1428-x
-
(2012)
J. Mol. Model.
-
-
Riley, K.E.1
Murray, J.S.2
Fanfrlik, J.3
Rezac, J.4
Sola, R.J.5
Concha, M.C.6
Ramos, F.M.7
Politzer, P.8
-
41
-
-
84885137961
-
The Relative Roles of Electrostatics and Dispersion in the Stabilization of Halogen Bonds
-
Hobza, P.; Riley, K. The Relative Roles of Electrostatics and Dispersion in the Stabilization of Halogen Bonds Phys. Chem. Chem. Phys. 2013, 15 (41) 17742-17751
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, Issue.41
, pp. 17742-17751
-
-
Hobza, P.1
Riley, K.2
-
42
-
-
84879566401
-
VAMMPIRE: A matched molecular pairs database for structure-based drug design and optimization
-
Weber, J.; Achenbach, J.; Moser, D.; Proschak, E. VAMMPIRE: a matched molecular pairs database for structure-based drug design and optimization J. Med. Chem. 2013, 56 (12) 5203-5207
-
(2013)
J. Med. Chem.
, vol.56
, Issue.12
, pp. 5203-5207
-
-
Weber, J.1
Achenbach, J.2
Moser, D.3
Proschak, E.4
-
43
-
-
4243539377
-
Electronic-Structure Calculations on Workstation Computers - The Program System Turbomole
-
Ahlrichs, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Electronic-Structure Calculations on Workstation Computers-the Program System Turbomole Chem. Phys. Lett. 1989, 162 (3) 165-169
-
(1989)
Chem. Phys. Lett.
, vol.162
, Issue.3
, pp. 165-169
-
-
Ahlrichs, R.1
Bar, M.2
Haser, M.3
Horn, H.4
Kolmel, C.5
-
44
-
-
79951657797
-
-
V6.2 2010; TURBOMOLE GmbH: Karlsruhe, Germany
-
TURBOMOLE, V6.2 2010; TURBOMOLE GmbH: Karlsruhe, Germany, 2010.
-
(2010)
TURBOMOLE
-
-
-
45
-
-
26244461462
-
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
-
Weigend, F.; Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Phys. Chem. Chem. Phys. 2005, 7 (18) 3297-3305
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, Issue.18
, pp. 3297-3305
-
-
Weigend, F.1
Ahlrichs, R.2
-
46
-
-
0040759177
-
RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency
-
Weigend, F.; Haser, M.; Patzelt, H.; Ahlrichs, R. RI-MP2: optimized auxiliary basis sets and demonstration of efficiency Chem. Phys. Lett. 1998, 294 (1-3) 143-152
-
(1998)
Chem. Phys. Lett.
, vol.294
, Issue.13
, pp. 143-152
-
-
Weigend, F.1
Haser, M.2
Patzelt, H.3
Ahlrichs, R.4
-
47
-
-
20344381993
-
Use of Approximate Integrals in Abinitio Theory - An Application in Mp2 Energy Calculations
-
Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Use of Approximate Integrals in Abinitio Theory-an Application in Mp2 Energy Calculations Chem. Phys. Lett. 1993, 208 (5-6) 359-363
-
(1993)
Chem. Phys. Lett.
, vol.208
, Issue.56
, pp. 359-363
-
-
Feyereisen, M.1
Fitzgerald, G.2
Komornicki, A.3
-
48
-
-
12444335951
-
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr
-
Hattig, C. Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr Phys. Chem. Chem. Phys. 2005, 7 (1) 59-66
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, Issue.1
, pp. 59-66
-
-
Hattig, C.1
-
49
-
-
84890021933
-
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
-
Boys, S. F.; Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Mol. Phys. 1970, 19, 553-566
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
50
-
-
0038023343
-
Self-consistent molecular Hartree - Fock - Slater calculations I. The computational procedure
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Self-consistent molecular Hartree-Fock-Slater calculations I. The computational procedure Chem. Phys. 1973, 2 (1) 41-51
-
(1973)
Chem. Phys.
, vol.2
, Issue.1
, pp. 41-51
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
51
-
-
36749106524
-
On some approximations in applications of X alpha theory
-
Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. On some approximations in applications of X alpha theory J. Chem. Phys. 1979, 71 (8) 3396-3402
-
(1979)
J. Chem. Phys.
, vol.71
, Issue.8
, pp. 3396-3402
-
-
Dunlap, B.I.1
Connolly, J.W.D.2
Sabin, J.R.3
-
52
-
-
33644589017
-
Accurate Coulomb-fitting basis sets for H to Rn
-
Weigend, F. Accurate Coulomb-fitting basis sets for H to Rn Phys. Chem. Chem. Phys. 2006, 8 (9) 1057-1065
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, Issue.9
, pp. 1057-1065
-
-
Weigend, F.1
-
53
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A: At. Mol. Opt. Phys. 1988, 38 (6) 3098-3100
-
(1988)
Phys. Rev. A: At. Mol. Opt. Phys.
, vol.38
, Issue.6
, pp. 3098-3100
-
-
Becke, A.D.1
-
54
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33 (12) 8822-8824
-
(1986)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.33
, Issue.12
, pp. 8822-8824
-
-
Perdew, J.P.1
-
55
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37 (2) 785-789
-
(1988)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.37
, Issue.2
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
56
-
-
0347319419
-
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
-
Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes J. Chem. Phys. 2003, 119 (23) 12129-12137
-
(2003)
J. Chem. Phys.
, vol.119
, Issue.23
, pp. 12129-12137
-
-
Staroverov, V.N.1
Scuseria, G.E.2
Tao, J.3
Perdew, J.P.4
-
57
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98 (7) 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, Issue.7
, pp. 5648-5652
-
-
Becke, A.D.1
-
58
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning, J. T. H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90 (2) 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, Issue.2
, pp. 1007-1023
-
-
Dunning, J.T.H.1
-
59
-
-
3843146349
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The second row atoms, Al-Ar
-
Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The second row atoms, Al-Ar J. Chem. Phys. 1993, 98, 1358-1371
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358-1371
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
60
-
-
33846365941
-
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
-
Peterson, K. A.; Shepler, B. C.; Figgen, D.; Stoll, H. On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions J. Phys. Chem. A 2006, 110 (51) 13877-13883
-
(2006)
J. Phys. Chem. A
, vol.110
, Issue.51
, pp. 13877-13883
-
-
Peterson, K.A.1
Shepler, B.C.2
Figgen, D.3
Stoll, H.4
-
61
-
-
0037154597
-
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
-
Weigend, F.; Kohn, A.; Hattig, C. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations J. Chem. Phys. 2002, 116 (8) 3175-3183
-
(2002)
J. Chem. Phys.
, vol.116
, Issue.8
, pp. 3175-3183
-
-
Weigend, F.1
Kohn, A.2
Hattig, C.3
-
62
-
-
0004245508
-
-
a package of ab initio programs; see
-
Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, 2006. 1, a package of ab initio programs; see http://www.molpro.net.
-
(2006)
MOLPRO
, pp. 1
-
-
Werner, H.-J.1
Knowles, P.J.2
Lindh, R.3
Manby, F.R.4
Schütz, M.5
Celani, P.6
Korona, T.7
Rauhut, G.8
Amos, R.D.9
Bernhardsson, A.10
Berning, A.11
Cooper, D.L.12
Deegan, M.J.O.13
Dobbyn, A.J.14
Eckert, F.15
Hampel, C.16
Hetzer, G.17
Lloyd, A.W.18
McNicholas, S.J.19
Meyer, W.20
Mura, M.E.21
Nicklass, A.22
Palmieri, P.23
Pitzer, R.24
Schumann, U.25
Stoll, H.26
Stone, A.J.27
Tarroni, R.28
Thorsteinsson, T.29
more..
-
63
-
-
0037010001
-
Toward True DNA Base-Stacking Energies: MP2, CCSD(T), and Complete Basis Set Calculations
-
Hobza, P.; Šponer, J. Toward True DNA Base-Stacking Energies: MP2, CCSD(T), and Complete Basis Set Calculations J. Am. Chem. Soc. 2002, 124 (39) 11802-11808
-
(2002)
J. Am. Chem. Soc.
, vol.124
, Issue.39
, pp. 11802-11808
-
-
Hobza, P.1
Šponer, J.2
-
64
-
-
33744470857
-
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
-
Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs Phys. Chem. Chem. Phys. 2006, 8 (17) 1985-1993
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, Issue.17
, pp. 1985-1993
-
-
Jurecka, P.1
Sponer, J.2
Cerny, J.3
Hobza, P.4
-
66
-
-
0001529239
-
Molecular graphics - Trends and perspectives
-
Brickmann, J.; Exner, T. E.; Keil, M.; Marhofer, R. J. Molecular graphics-Trends and perspectives J. Mol. Model. 2000, 6 (2) 328-340
-
(2000)
J. Mol. Model.
, vol.6
, Issue.2
, pp. 328-340
-
-
Brickmann, J.1
Exner, T.E.2
Keil, M.3
Marhofer, R.J.4
-
67
-
-
84874605464
-
-
V1.4; MOLCAD GmbH: Darmstadt, Germany.
-
Brickmann, J.; Exner, T. E.; Gimmler, J.; Lautenschläger, P.; Heiden, W.; Moeckel, G.; Zahn, D. MOLCAD II, V1.4; MOLCAD GmbH: Darmstadt, Germany; http://www.molcad.de, 2013.
-
(2013)
MOLCAD II
-
-
Brickmann, J.1
Exner, T.E.2
Gimmler, J.3
Lautenschläger, P.4
Heiden, W.5
Moeckel, G.6
Zahn, D.7
|