-
1
-
-
11944256577
-
Iterative minimization techniques for abinitio total-energy calculations-molecular-dynamics and conjugate gradients
-
Payne Mc, Teter MP, Allan DC, Arias TA, Joannopoulos JD (1992) Iterative minimization techniques for abinitio total-energy calculations-molecular-dynamics and conjugate gradients. Rev Mod Phys 64:1045-1097.
-
(1992)
Rev Mod Phys
, vol.64
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
2
-
-
4243606192
-
Unified approach for molecular-dynamics and density-functional theory
-
Car R, Parrinello M (1985) Unified approach for molecular-dynamics and density-functional theory. Phys Rev Lett 55:2471-2474.
-
(1985)
Phys Rev Lett
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
3
-
-
0036836445
-
A reappraisal of what we have learnt during three decades of computer simulations on water
-
Guillot B (2002) A reappraisal of what we have learnt during three decades of computer simulations on water. J Mol Liq 101:219-260.
-
(2002)
J Mol Liq
, vol.101
, pp. 219-260
-
-
Guillot, B.1
-
4
-
-
0029011701
-
A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules
-
Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM (1995) A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules. J Am Chem Soc 117:5179— 5197.
-
(1995)
J am Chem Soc
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
-
5
-
-
67650500988
-
CHARMM: The biomolecular simulation program
-
Brooks BR, Brooks CLI, MacKerell AJ, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA, Mackerell AD, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, Fischer S, Gao J, Hodoscek M, Im W, Kuczera K, Lazaridis T, Ma J, Ovchinnikov V, Paci E, Pastor RW, Post CB, Pu JZ, Schaefer M, Tidor B, Venable RM, Woodcock HL, Wu X, Yang W, York DM, Karplus M (2009) CHARMM: the biomolecular simulation program. J Comput Chem 30:1545-1614.
-
(2009)
J Comput Chem
, vol.30
, pp. 1545-1614
-
-
Brooks, B.R.1
Brooks, C.2
Mackerell, A.J.3
Ferguson, D.M.4
Spellmeyer, D.C.5
Fox, T.6
Caldwell, J.W.7
Kollman, P.A.8
Mackerell, A.D.9
Nilsson, L.10
Petrella, R.J.11
Roux, B.12
Won, Y.13
Archontis, G.14
Bartels, C.15
Boresch, S.16
Caflisch, A.17
Caves, L.18
Cui, Q.19
Dinner, A.R.20
Feig, M.21
Fischer, S.22
Gao, J.23
Hodoscek, M.24
Im, W.25
Kuczera, K.26
Lazaridis, T.27
Ma, J.28
Ovchinnikov, V.29
Paci, E.30
Pastor, R.W.31
Post, C.B.32
Pu, J.Z.33
Schaefer, M.34
Tidor, B.35
Venable, R.M.36
Woodcock, H.L.37
Wu, X.38
Yang, W.39
York, D.M.40
Karplus, M.41
more..
-
6
-
-
0242443693
-
Force fields for protein simulations
-
Ponder JW, Case DA (2003) Force fields for protein simulations. Adv Protein Chem 66:27-85.
-
(2003)
Adv Protein Chem
, vol.66
, pp. 27-85
-
-
Ponder, J.W.1
Case, D.A.2
-
8
-
-
0038241788
-
Conformational dynamics of trialanine in water. 2. Comparison of AMBER, CHARMM, GROMOS, and OPLS force fields to NMR and infrared experiments
-
Mu Y, Kosov DS, Stock G (2003) Conformational dynamics of trialanine in water. 2. Comparison of AMBER, CHARMM, GROMOS, and OPLS force fields to NMR and infrared experiments. J Phys Chem B 107:5064-5073.
-
(2003)
J Phys Chem B
, vol.107
, pp. 5064-5073
-
-
Mu, Y.1
Kosov, D.S.2
Stock, G.3
-
9
-
-
0036195868
-
On the potential functions used in molecular dynamics simulations of ion channels
-
Roux B, Berneche S (2002) On the potential functions used in molecular dynamics simulations of ion channels. Biophys J 82:1681-1684.
-
(2002)
Biophys J
, vol.82
, pp. 1681-1684
-
-
Roux, B.1
Berneche, S.2
-
10
-
-
33646430310
-
Recent advances in molecular simulations of ion solvation at liquid interfaces
-
Chang TM, Dang LX (2006) Recent advances in molecular simulations of ion solvation at liquid interfaces. Chem Rev 106:1305-1322.
-
(2006)
Chem Rev
, vol.106
, pp. 1305-1322
-
-
Chang, T.M.1
Dang, L.X.2
-
11
-
-
0037183043
-
Ions at the air/water interface
-
Jungwirth P, Tobias DJ (2002) Ions at the air/water interface. J Phys Chem B 106:6361-6373.
-
(2002)
J Phys Chem B
, vol.106
, pp. 6361-6373
-
-
Jungwirth, P.1
Tobias, D.J.2
-
12
-
-
33645874830
-
Density-functional theory of atoms and molecules. Oxford University Press
-
Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, Oxford.
-
(1989)
Oxford
-
-
Parr, R.G.1
Yang, W.2
-
13
-
-
33846640075
-
Long range behavior of high-rank topological multipole moments
-
Rafat M, Popelier PLA (2007) Long range behavior of high-rank topological multipole moments. J Comput Chem 28:292-301.
-
(2007)
J Comput Chem
, vol.28
, pp. 292-301
-
-
Rafat, M.1
Popelier, P.2
-
14
-
-
58149147156
-
Role of short-range electrostatics in torsional potentials
-
Darley MG, Popelier PLA (2008) Role of short-range electrostatics in torsional potentials. J Phys Chem A 112:12954-12965.
-
(2008)
J Phys Chem A
, vol.112
, pp. 12954-12965
-
-
Darley, M.G.1
Popelier, P.2
-
16
-
-
0037899660
-
Polarizable atomic multipole water model for molecular mechanics simulation
-
Ren PY, Ponder JW (2003) Polarizable atomic multipole water model for molecular mechanics simulation. J Phys Chem B 107:5933-5947.
-
(2003)
J Phys Chem B
, vol.107
, pp. 5933-5947
-
-
Ren, P.Y.1
Ponder, J.W.2
-
17
-
-
49449089306
-
Intermolecular potentials
-
Stone AJ (2008) Intermolecular potentials. Science 321:787-789.
-
(2008)
Science
, vol.321
, pp. 787-789
-
-
Stone, A.J.1
-
18
-
-
0001475763
-
Distributed multipole analysis, or how to describe a molecular charge- distribution
-
Stone AJ (1981) Distributed multipole analysis, or how to describe a molecular charge- distribution. Chem Phys Lett 83:233-239.
-
(1981)
Chem Phys Lett
, vol.83
, pp. 233-239
-
-
Stone, A.J.1
-
19
-
-
0346317394
-
Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution
-
Piquemal J-P, Gresh N, Giessner-Prettre C (2003) Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution. J Phys Chem A 107:10353-10359.
-
(2003)
J Phys Chem A
, vol.107
, pp. 10353-10359
-
-
Piquemal, J.-P.1
Gresh, N.2
Giessner-Prettre, C.3
-
20
-
-
0000533184
-
Transferability of atomic properties and the theorem of hohenberg and kohn
-
Bader RFW, Becker P (1988) Transferability of atomic properties and the theorem of hohenberg and kohn. Chem Phys Lett 148:452-458.
-
(1988)
Chem Phys Lett
, vol.148
, pp. 452-458
-
-
Bader, R.1
Becker, P.2
-
21
-
-
0004157499
-
-
International series of monographs on chemistry. Oxford Science, Oxford
-
Bader RFW (1990) Atoms in molecules: a quantum theory, vol 22, International series of monographs on chemistry. Oxford Science, Oxford.
-
(1990)
Atoms in Molecules: A Quantum Theory
, pp. 22
-
-
Bader, R.1
-
22
-
-
0041830059
-
Atomic properties of amino acids: Computed atom types as a guide for future force-field design
-
Popelier PLA, Aicken FM (2003) Atomic properties of amino acids: computed atom types as a guide for future force-field design. Chem Phys Chem 4:824-829.
-
(2003)
Chem Phys Chem
, vol.4
, pp. 824-829
-
-
Popelier, P.1
Aicken, F.M.2
-
23
-
-
0027946619
-
Classification of chemical bonds based on topological analysis of electron localization functions
-
Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371:683-686.
-
(1994)
Nature
, vol.371
, pp. 683-686
-
-
Silvi, B.1
Savin, A.2
-
24
-
-
0037205558
-
Quantitative analysis of the electrostatic potential in rock-salt crystals using accurate electron diffraction data
-
Tsirelson VG, Avilov AS, Lepeshov GG, Kulygin AK, Stahn J, Pietsch U, Spence JCH (2001) Quantitative analysis of the electrostatic potential in rock-salt crystals using accurate electron diffraction data. J Phys Chem B 105:5068-5074.
-
(2001)
J Phys Chem B
, vol.105
, pp. 5068-5074
-
-
Tsirelson, V.G.1
Avilov, A.S.2
Lepeshov, G.G.3
Kulygin, A.K.4
Stahn, J.5
Pietsch, U.6
Spence, J.7
-
25
-
-
0141592350
-
Topography of molecular scalar fields. I. Algorithm and Poincare-Hopf relation
-
Balanarayan P, Gadre SR (2003) Topography of molecular scalar fields. I. Algorithm and Poincare-Hopf relation. J Chem Phys 119:5037-5043.
-
(2003)
J Chem Phys
, vol.119
, pp. 5037-5043
-
-
Balanarayan, P.1
Gadre, S.R.2
-
26
-
-
33646144750
-
Interacting quantum atoms: A correlated energy decomposition scheme based on the quantum theory of atoms in molecules
-
Blanco MA, Martin Pendas A, Francisco E (2005) Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules. J Chem Theory Comput 1:1096-1109.
-
(2005)
J Chem Theory Comput
, vol.1
, pp. 1096-1109
-
-
Blanco, M.A.1
Martin Pendas, A.2
Francisco, E.3
-
27
-
-
67649770453
-
Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential
-
Popelier PLA, Bremond EAG (2009) Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential. Int J Quantum Chem 109:2542-2553.
-
(2009)
Int J Quantum Chem
, vol.109
, pp. 2542-2553
-
-
Popelier, P.1
Bremond, E.2
-
28
-
-
0000194090
-
Evaluation of charge penetration between distributed multipolar expansions
-
Freitag MA, Gordon MS, Jensen JH, Stevens WJ (2000) Evaluation of charge penetration between distributed multipolar expansions. J Chem Phys 112:7300-7306.
-
(2000)
J Chem Phys
, vol.112
, pp. 7300-7306
-
-
Freitag, M.A.1
Gordon, M.S.2
Jensen, J.H.3
Stevens, W.J.4
-
30
-
-
84884339763
-
Topological atom-atom partitioning of molecular exchange energy and its multipolar convergence
-
Matta CF, Boyd RJ, Wiley-VCH, Weinheim
-
Rafat M, Popelier PLA (2007) Topological atom-atom partitioning of molecular exchange energy and its multipolar convergence. In: Matta CF, Boyd RJ (eds) The quantum theory of atoms in molecules: from solid state to DNA and drug design. Wiley-VCH, Weinheim, pp 121-140.
-
(2007)
The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design
, pp. 121-140
-
-
Rafat, M.1
Popelier, P.2
-
31
-
-
0000523764
-
Formulas for the 1st and 2nd derivatives of anisotropic potentials with respect to geometrical parameters
-
Popelier PLA, Stone AJ (1994) Formulas for the 1st and 2nd derivatives of anisotropic potentials with respect to geometrical parameters. Mol Phys 82:411-425.
-
(1994)
Mol Phys
, vol.82
, pp. 411-425
-
-
Popelier, P.1
Stone, A.J.2
-
32
-
-
5644286011
-
Topography of potential-energy surfaces for van- der-waals complexes
-
Popelier PLA, Stone AJ, Wales DJ (1994) Topography of potential-energy surfaces for van- der-waals complexes. Faraday Discuss 97:243-264.
-
(1994)
Faraday Discuss
, vol.97
, pp. 243-264
-
-
Popelier, P.1
Stone, A.J.2
Wales, D.J.3
-
33
-
-
0035826588
-
Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond
-
Panhuis M, Popelier PLA, Munn RW, Angyan JG (2001) Distributed polarizability of the water dimer: field-induced charge transfer along the hydrogen bond. J Chem Phys 114:79517961.
-
(2001)
J Chem Phys
, vol.114
, pp. 7951-7961
-
-
Panhuis, P.1
Popelier, P.L.A.2
Munn, R.W.3
Angyan, J.G.4
-
34
-
-
40449086403
-
The asymptotic behavior of the dipole and quadrupole moment of a single water molecule from gas phase to large clusters: A QCT analysis. Synth React Inorg
-
Handley CM, Popelier PLA (2008) The asymptotic behavior of the dipole and quadrupole moment of a single water molecule from gas phase to large clusters: a QCT analysis. Synth React Inorg, Met-Org Nano-Met Chem 38:91-99.
-
(2008)
Met-Org Nano-Met Chem
, vol.38
, pp. 91-99
-
-
Handley, C.M.1
Popelier, P.2
-
35
-
-
33748784608
-
Quantum chemical topology: On bonds and potentials
-
Wales DJ, Springer, Heidelberg
-
Popelier PLA (2005) Quantum chemical topology: on bonds and potentials. In: Wales DJ (ed) Structure and bonding. Intermolecular forces and clusters. Springer, Heidelberg, pp 1-56.
-
(2005)
Structure and Bonding. Intermolecular Forces and Clusters
, pp. 1-56
-
-
Popelier, P.1
-
36
-
-
77952960325
-
Towards a force field via Quantum Chemical Topology
-
Popelier PLA, Rafat M, Devereux M, Liem SY, Leslie M (2005) Towards a force field via Quantum Chemical Topology. Lect Ser Comput Comput Sci 4:1251-1255.
-
(2005)
Lect Ser Comput Comput Sci
, vol.4
, pp. 1251-1255
-
-
Popelier, P.1
Rafat, M.2
Devereux, M.3
Liem, S.Y.4
Leslie, M.5
-
37
-
-
0011641441
-
Distributed multipole analysis from charge partitioning by zero-flux surfaces-the structure of HF complexes
-
Cooper DL, Stutchbury NCJ (1985) Distributed multipole analysis from charge partitioning by zero-flux surfaces-the structure of HF complexes. Chem Phys Lett 120:167-172.
-
(1985)
Chem Phys Lett
, vol.120
, pp. 167-172
-
-
Cooper, D.L.1
Stutchbury, N.2
-
38
-
-
0000045208
-
Integration of atoms in molecules: A critical examination
-
Popelier PLA (1996) Integration of atoms in molecules: a critical examination. Mol Phys 87:1169-1187.
-
(1996)
Mol Phys
, vol.87
, pp. 1169-1187
-
-
Popelier, P.1
-
39
-
-
0034245990
-
Atomic partitioning of molecular electrostatic potentials
-
Kosov DS, Popelier PLA (2000) Atomic partitioning of molecular electrostatic potentials. J Phys Chem A 104:7339-7345.
-
(2000)
J Phys Chem A
, vol.104
, pp. 7339-7345
-
-
Kosov, D.S.1
Popelier, P.2
-
40
-
-
0034622742
-
Convergence of the multipole expansion for electrostatic potentials of finite topological atoms
-
Kosov DS, Popelier PLA (2000) Convergence of the multipole expansion for electrostatic potentials of finite topological atoms. J Chem Phys 113:3969-3974.
-
(2000)
J Chem Phys
, vol.113
, pp. 3969-3974
-
-
Kosov, D.S.1
Popelier, P.2
-
41
-
-
0038102740
-
The electrostatic potential generated by topological atoms: A continuous multipole method leading to larger convergence regions
-
Popelier PLA, Rafat M (2003) The electrostatic potential generated by topological atoms: a continuous multipole method leading to larger convergence regions. Chem Phys Lett 376: 148-153.
-
(2003)
Chem Phys Lett
, vol.376
, pp. 148-153
-
-
Popelier, P.1
Rafat, M.2
-
42
-
-
28344432906
-
Atom-atom partitioning of intramolecular and intermolecular Coulomb energy
-
Rafat M, Popelier PLA (2005) Atom-atom partitioning of intramolecular and intermolecular Coulomb energy. J Chem Phys 123:204103-204101,204107.
-
(2005)
J Chem Phys 123:204103-204101
, vol.123
-
-
Rafat, M.1
Popelier, P.2
-
43
-
-
0035870732
-
Atom-atom partitioning of intramolecular and intermolecular Coulomb energy
-
Popelier PLA, Kosov DS (2001) Atom-atom partitioning of intramolecular and intermolecular Coulomb energy. J Chem Phys 114:6539-6547.
-
(2001)
J Chem Phys
, vol.114
, pp. 6539-6547
-
-
Popelier, P.1
Kosov, D.S.2
-
44
-
-
0035818123
-
Convergence of the electrostatic interaction based on topological atoms
-
Popelier PLA, Joubert L, Kosov DS (2001) Convergence of the electrostatic interaction based on topological atoms. J Phys Chem A 105:8254-8261.
-
(2001)
J Phys Chem A
, vol.105
, pp. 8254-8261
-
-
Popelier, P.1
Joubert, L.2
Kosov, D.S.3
-
45
-
-
0037058461
-
Long range behavior of high-rank topological multipole moments
-
Joubert L, Popelier PLA (2002) Long range behavior of high-rank topological multipole moments. Mol Phys 100:3357-3365.
-
(2002)
Mol Phys
, vol.100
, pp. 3357-3365
-
-
Joubert, L.1
Popelier, P.2
-
46
-
-
34547853487
-
A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions
-
Rafat M, Popelier PLA (2006) A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions. J Chem Phys 124:144102.
-
(2006)
J Chem Phys
, vol.124
, pp. 102-144
-
-
Rafat, M.1
Popelier, P.2
-
47
-
-
1842426411
-
Two-electron integrations in the quantum theory of atoms in molecules
-
Martin Pendas AM, Blanco A, Fransisco E (2004) Two-electron integrations in the quantum theory of atoms in molecules. J Chem Phys 120:4581-4592.
-
(2004)
J Chem Phys
, vol.120
, pp. 4581-4592
-
-
Martin Pendas, A.M.1
Blanco, A.2
Fransisco, E.3
-
49
-
-
33847718279
-
Long range behaviour of high-rank topological multipole moments
-
Rafat M, Popelier PLA (2007) Long range behaviour of high-rank topological multipole moments. J Comput Chem 28:832-838.
-
(2007)
J Comput Chem
, vol.28
, pp. 832-838
-
-
Rafat, M.1
Popelier, P.2
-
50
-
-
0033716377
-
Properties of atoms in molecules: Transition probabilities
-
Bader RFW, Bayles D, Heard GL (2000) Properties of atoms in molecules: transition probabilities. J Chem Phys 112:10095-10105.
-
(2000)
J Chem Phys
, vol.112
, pp. 10095-10105
-
-
Bader, R.1
Bayles, D.2
Heard, G.L.3
-
52
-
-
0035857244
-
Theoretical reconstruction of the electron density of large molecules from fragments determined as proper open quantum systems: The properties of the oripavine PEO, enkephalins, and morphine
-
Matta CF (2001) Theoretical reconstruction of the electron density of large molecules from fragments determined as proper open quantum systems: the properties of the oripavine PEO, enkephalins, and morphine. J Phys Chem A 105:11088-11101.
-
(2001)
J Phys Chem A
, vol.105
, pp. 11088-11101
-
-
Matta, C.F.1
-
53
-
-
0345415507
-
Electronic energy and multipolar moments characterize amino acid side chains into chemically related groups
-
Bohorquez HJ, Obregon M, Cardenas C, Llanos E, Suarez C, Villaveces JL, Patarroyo ME (2003) Electronic energy and multipolar moments characterize amino acid side chains into chemically related groups. J Phys Chem A 107:10090-10097.
-
(2003)
J Phys Chem A
, vol.107
, pp. 10090-10097
-
-
Bohorquez, H.J.1
Obregon, M.2
Cardenas, C.3
Llanos, E.4
Suarez, C.5
Villaveces, J.L.6
Patarroyo, M.E.7
-
54
-
-
0141890780
-
Transferability of atomic volumes and charges in the peptide bond region in the solid state
-
Dittrich B, Scheins S, Paulmann C, Luger P (2003) Transferability of atomic volumes and charges in the peptide bond region in the solid state. J Phys Chem A 107:7471-7474.
-
(2003)
J Phys Chem A
, vol.107
, pp. 7471-7474
-
-
Dittrich, B.1
Scheins, S.2
Paulmann, C.3
Luger, P.4
-
55
-
-
54849413486
-
Determination of energies and electronic densities of functional groups according to partitionings in the physical space
-
Alcoba DR, Ona O, Torre A, Lain L, Bochicchio RC (2008) Determination of energies and electronic densities of functional groups according to partitionings in the physical space. J Phys Chem A 112:10023-10028.
-
(2008)
J Phys Chem A
, vol.112
, pp. 10023-10028
-
-
Alcoba, D.R.1
Ona, O.2
Torre, A.3
Lain, L.4
Bochicchio, R.C.5
-
56
-
-
68349139351
-
Transferability and reproducibility in electron-density studies-bond-topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine
-
Grabowsky S, Kalinowski R, Weber M, Foerster D, Carsten P, Luger P (2009) Transferability and reproducibility in electron-density studies-bond-topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine. Acta Crystallogr B 65:488-501.
-
(2009)
Acta Crystallogr B
, vol.65
, pp. 488-501
-
-
Grabowsky, S.1
Kalinowski, R.2
Weber, M.3
Foerster, D.4
Carsten, P.5
Luger, P.6
-
57
-
-
0036713690
-
Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism
-
Koritsanszky T, Volkov A, Coppens P (2002) Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism. Acta Crystallogr A 58:464-472.
-
(2002)
Acta Crystallogr A
, vol.58
, pp. 464-472
-
-
Koritsanszky, T.1
Volkov, A.2
Coppens, P.3
-
58
-
-
84931270541
-
Electron population analysis of accurate diffraction data. 6. Testing aspherical atom refinements on small-molecule data sets
-
Hansen NK, Coppens P (1978) Electron population analysis of accurate diffraction data. 6. Testing aspherical atom refinements on small-molecule data sets. Acta Crystallogr A 34: 909-921.
-
(1978)
Acta Crystallogr A
, vol.34
, pp. 909-921
-
-
Hansen, N.K.1
Coppens, P.2
-
59
-
-
0037419798
-
Atomic properties of selected biomolecules: Quantum topological atom types of carbon occurring in natural amino acids and derived molecules
-
Popelier PLA, Aicken FM (2003) Atomic properties of selected biomolecules: quantum topological atom types of carbon occurring in natural amino acids and derived molecules. J Am Chem Soc 125:1284-1292.
-
(2003)
J am Chem Soc
, vol.125
, pp. 1284-1292
-
-
Popelier, P.1
Aicken, F.M.2
-
60
-
-
0037416705
-
Atomic properties of selected biomolecules: Quantum topological atom types of hydrogen, oxygen, nitrogen and sulfur occurring in natural amino acids and their derivatives
-
Popelier PLA, Aicken FM (2003) Atomic properties of selected biomolecules: quantum topological atom types of hydrogen, oxygen, nitrogen and sulfur occurring in natural amino acids and their derivatives. Chem Eur J 9:1207-1216.
-
(2003)
Chem Eur J
, vol.9
, pp. 1207-1216
-
-
Popelier, P.1
Aicken, F.M.2
-
61
-
-
19744374127
-
The quantum topological electrostatic potential as a probe for functional group transferability
-
Popelier PLA, Devereux M, Rafat M (2004) The quantum topological electrostatic potential as a probe for functional group transferability. Acta Crystallogr A 60:427-433.
-
(2004)
Acta Crystallogr A
, vol.60
, pp. 427-433
-
-
Popelier, P.1
Devereux, M.2
Rafat, M.3
-
62
-
-
33846700684
-
Transferability of quantum topological atoms in terms of electrostatic interaction energy
-
Rafat M, Shaik M, Popelier PLA (2006) Transferability of quantum topological atoms in terms of electrostatic interaction energy. J Phys Chem A 110:13578-13583.
-
(2006)
J Phys Chem A
, vol.110
, pp. 13578-13583
-
-
Rafat, M.1
Shaik, M.2
Popelier, P.3
-
63
-
-
0036384466
-
The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential
-
Joubert L, Popelier PLA (2002) The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential. Phys Chem Chem Phys 4:4353-4359.
-
(2002)
Phys Chem Chem Phys
, vol.4
, pp. 4353-4359
-
-
Joubert, L.1
Popelier, P.2
-
64
-
-
52149120342
-
The importance of multipole moments when describing water and hydrated amino acid cluster geometry
-
Shaik MS, Devereux M, Popelier PLA (2008) The importance of multipole moments when describing water and hydrated amino acid cluster geometry. Mol Phys 106:1495-1510.
-
(2008)
Mol Phys
, vol.106
, pp. 1495-1510
-
-
Shaik, M.S.1
Devereux, M.2
Popelier, P.3
-
65
-
-
33947414069
-
The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules
-
Devereux M, Popelier PLA (2007) The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules. J Phys Chem A 111:1536-1544.
-
(2007)
J Phys Chem A
, vol.111
, pp. 1536-1544
-
-
Devereux, M.1
Popelier, P.2
-
66
-
-
0042882127
-
High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride
-
Liem SY, Popelier PLA (2003) High-rank quantum topological electrostatic potential: molecular dynamics simulation of liquid hydrogen fluoride. J Chem Phys 119:4560-4566.
-
(2003)
J Chem Phys
, vol.119
, pp. 4560-4566
-
-
Liem, S.Y.1
Popelier, P.2
-
67
-
-
52149095877
-
DL_MULTI-a molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals
-
Leslie M (2008) DL_MULTI-a molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals. Mol Phys 106:1567-1578.
-
(2008)
Mol Phys
, vol.106
, pp. 1567-1578
-
-
Leslie, M.1
-
68
-
-
84955733390
-
DLPOLY, a computer program. CCLRC
-
Daresbury, Warrington
-
Smith W, Leslie M, Forester TR (2003) DLPOLY, a computer program. CCLRC, Daresbury Lab, Daresbury, Warrington.
-
(2003)
Daresbury Lab
-
-
Smith, W.1
Leslie, M.2
Forester, T.R.3
-
69
-
-
4544338888
-
Simulation of liquid water using a high-rank quantum topological electrostatic potential
-
Liem SY, Popelier PLA, Leslie M (2004) Simulation of liquid water using a high-rank quantum topological electrostatic potential. Int J Quantum Chem 99:685-694.
-
(2004)
Int J Quantum Chem
, vol.99
, pp. 685-694
-
-
Liem, S.Y.1
Popelier, P.2
Leslie, M.3
-
70
-
-
49749130262
-
Properties and 3D structure of liquid water: A perspective from a high-rank multipolar electrostatic potential
-
Liem SY, Popelier PLA (2008) Properties and 3D structure of liquid water: a perspective from a high-rank multipolar electrostatic potential. J Chem Theory Comput 4:353-365.
-
(2008)
J Chem Theory Comput
, vol.4
, pp. 353-365
-
-
Liem, S.Y.1
Popelier, P.2
-
71
-
-
0000020246
-
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
-
Mahoney MW, Jorgensen WL (2000) A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J Chem Phys 112:8910-8922.
-
(2000)
J Chem Phys
, vol.112
, pp. 8910-8922
-
-
Mahoney, M.W.1
Jorgensen, W.L.2
-
72
-
-
33751157179
-
Covalent bond orders and atomic valence indexes in the topological theory of atoms in molecules
-
Angyan JG, Loos M, Mayer I (1994) Covalent bond orders and atomic valence indexes in the topological theory of atoms in molecules. J Phys Chem 98:5244-5248.
-
(1994)
J Phys Chem
, vol.98
, pp. 5244-5248
-
-
Angyan, J.G.1
Loos, M.2
Mayer, I.3
-
73
-
-
0037197823
-
Distributed response analysis of conductive behavior in single molecules
-
in het Panhuis M, Munn RW, Popelier PLA, Coleman JN, Foley B, Blau WJ (2002) Distributed response analysis of conductive behavior in single molecules. Proc Natl Acad Sci USA 99:6514-6517.
-
(2002)
Proc Natl Acad Sci USA
, vol.99
, pp. 6514-6517
-
-
Panhuis, P.1
Munn, R.W.2
Popelier, P.L.A.3
Coleman, J.N.4
Foley, B.5
Blau, W.J.6
-
74
-
-
35248841947
-
A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer
-
Houlding S, Liem SY, Popelier PLA (2007) A polarizable high-rank quantum topological electrostatic potential developed using neural networks: molecular dynamics simulations on the hydrogen fluoride dimer. Int J Quantum Chem 107:2817-2827.
-
(2007)
Int J Quantum Chem
, vol.107
, pp. 2817-2827
-
-
Houlding, S.1
Liem, S.Y.2
Popelier, P.3
-
75
-
-
58149214091
-
Beyond point charges: Dynamic polarization from neural net predicted multipole moments
-
Darley MG, Handley CM, Popelier PLA (2008) Beyond point charges: dynamic polarization from neural net predicted multipole moments. J Chem Theory Comput 4:1435-1448.
-
(2008)
J Chem Theory Comput
, vol.4
, pp. 1435-1448
-
-
Darley, M.G.1
Handley, C.M.2
Popelier, P.3
-
76
-
-
47549100560
-
Computational prediction of organic crystal structures and polymorphism
-
Price SL (2008) Computational prediction of organic crystal structures and polymorphism. Int Rev Phy Chem 27:541-568.
-
(2008)
Int Rev Phy Chem
, vol.27
, pp. 541-568
-
-
Price, S.L.1
-
77
-
-
67650172396
-
Dynamically polarizable water potential based on multipole moments trained by machine learning
-
Handley CM, Popelier PLA (2009) Dynamically polarizable water potential based on multipole moments trained by machine learning. J Chem Theory Comput 5:1474-1489.
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 1474-1489
-
-
Handley, C.M.1
Popelier, P.2
-
78
-
-
68949154402
-
Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning
-
Handley CM, Hawe GI, Kell DB, Popelier PLA (2009) Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning. Phys Chem Chem Phys 11:6365-6376.
-
(2009)
Phys Chem Chem Phys
, vol.11
, pp. 6365-6376
-
-
Handley, C.M.1
Hawe, G.I.2
Kell, D.B.3
Popelier, P.4
-
81
-
-
2542460271
-
Combination of the exact potential and multipole methods (EP/MM) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representation of molecular electron densities
-
Volkov A, Koritsanszky T, Coppens P (2004) Combination of the exact potential and multipole methods (EP/MM) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representation of molecular electron densities. Chem Phys Lett 391:170-175.
-
(2004)
Chem Phys Lett
, vol.391
, pp. 170-175
-
-
Volkov, A.1
Koritsanszky, T.2
Coppens, P.3
-
82
-
-
0027860335
-
Molecular electron-density lego approach to molecule building
-
Walker PD, Mezey PG (1993) Molecular electron-density lego approach to molecule building. JAm Chem Soc 115:12423-12430.
-
(1993)
Jam Chem Soc
, vol.115
, pp. 12423-12430
-
-
Walker, P.D.1
Mezey, P.G.2
-
83
-
-
33847153332
-
A theoretical databank of transferable aspherical atoms and its application to electrostatic interaction energy calculations of macromolecules
-
Dominiak PM, Volkov A, Li X, Messerschmidt M, Coppens P (2007) A theoretical databank of transferable aspherical atoms and its application to electrostatic interaction energy calculations of macromolecules. J Chem Theory Comput 3:232-247.
-
(2007)
J Chem Theory Comput
, vol.3
, pp. 232-247
-
-
Dominiak, P.M.1
Volkov, A.2
Li, X.3
Messerschmidt, M.4
Coppens, P.5
-
84
-
-
33847154584
-
On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures
-
Zarychta B, Pichon-Pesme V, Guillot B, Lecomte C, Jelsch C (2007) On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures. Acta Crystallogr A 63:108-125.
-
(2007)
Acta Crystallogr A
, vol.63
, pp. 108-125
-
-
Zarychta, B.1
Pichon-Pesme, V.2
Guillot, B.3
Lecomte, C.4
Jelsch, C.5
-
85
-
-
34249107334
-
Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor program InvariomTool
-
Huebschle CB, Luger P, Dittrich B (2007) Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor program InvariomTool. J Appl Crystallogr 40:623-627.
-
(2007)
J Appl Crystallogr
, vol.40
, pp. 623-627
-
-
Huebschle, C.B.1
Luger, P.2
Dittrich, B.3
-
86
-
-
84944817198
-
Electron population analysis with rigid pseudoatoms
-
Stewart RF (1976) Electron population analysis with rigid pseudoatoms. Acta Crystallogr A 32:565-574.
-
(1976)
Acta Crystallogr A
, vol.32
, pp. 565-574
-
-
Stewart, R.F.1
-
87
-
-
2542444267
-
Coppens P (2004) Ab Initio quality electrostatic atomic and molecular properties including intermolecular energies from a transferable theoretical pseudoatom databank
-
Volkov A, Li X, Koritsanszky T, Coppens P (2004) Ab Initio quality electrostatic atomic and molecular properties including intermolecular energies from a transferable theoretical pseudoatom databank. J Phys Chem 108:4283-4300.
-
J Phys Chem
, vol.108
, pp. 4283-4300
-
-
Volkov, A.1
Li, X.2
Koritsanszky, T.3
-
88
-
-
0034477426
-
Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density
-
Volkov A, Gatti C, Abramov Y, Coppens P (2000) Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density. Acta Crystallogr A 56:252-258.
-
(2000)
Acta Crystallogr A
, vol.56
, pp. 252-258
-
-
Volkov, A.1
Gatti, C.2
Abramov, Y.3
Coppens, P.4
-
89
-
-
33750320554
-
Introduction and validation of an invariom database for amino-acid, peptide and protein molecules
-
Dittrich B, Huebschle CB, Luger P, Spackman MA (2006) Introduction and validation of an invariom database for amino-acid, peptide and protein molecules. Acta Crystallogr D 62:13251335.
-
(2006)
Acta Crystallogr D
, vol.62
, pp. 1325-1335
-
-
Dittrich, B.1
Huebschle, C.B.2
Luger, P.3
Spackman, M.A.4
-
90
-
-
4544232064
-
A simple approach to non spherical electron densities by using invarioms
-
Dittrich B, Koritsanszky T, Luger P (2004) A simple approach to non spherical electron densities by using invarioms. Angew Chem Int Ed 43:2718-2721.
-
(2004)
Angew Chem Int Ed
, vol.43
, pp. 2718-2721
-
-
Dittrich, B.1
Koritsanszky, T.2
Luger, P.3
|