-
1
-
-
0016168286
-
Interpretation of Nonelectrolyte Partition Coefficients between Dimyristoyl Lecithin and Water
-
Diamond, J. M.; Katz, Y. Interpretation of Nonelectrolyte Partition Coefficients Between Dimyristoyl Lecithin and Water J. Membr. Biol. 1974, 17, 121-154
-
(1974)
J. Membr. Biol.
, vol.17
, pp. 121-154
-
-
Diamond, J.M.1
Katz, Y.2
-
2
-
-
0028272183
-
The Relationship between Permeant Size and Permeability in Lipid Bilayer Membranes
-
Xiang, T.-X.; Anderson, B. The Relationship Between Permeant Size and Permeability in Lipid Bilayer Membranes J. Membr. Biol. 1994, 140, 111-122
-
(1994)
J. Membr. Biol.
, vol.140
, pp. 111-122
-
-
Xiang, T.-X.1
Anderson, B.2
-
3
-
-
0029102179
-
Passive Diffusion of Weak Organic Electrolytes Across Caco-2 Cell Monolayers: Uncoupling the Contributions of Hydrodynamic, Transcellular, and Paracellular Barriers
-
Adson, A.; Burton, P. S.; Raub, T. J.; Barsuhn, C. L.; Audus, K. L.; Ho, N. F. Passive Diffusion of Weak Organic Electrolytes Across Caco-2 Cell Monolayers: Uncoupling the Contributions of Hydrodynamic, Transcellular, and Paracellular Barriers J. Pharm. Sci. 1995, 84, 1197-1204
-
(1995)
J. Pharm. Sci.
, vol.84
, pp. 1197-1204
-
-
Adson, A.1
Burton, P.S.2
Raub, T.J.3
Barsuhn, C.L.4
Audus, K.L.5
Ho, N.F.6
-
4
-
-
0032568397
-
Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes
-
Kansy, M.; Senner, F.; Gubernator, K. Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes J. Med. Chem. 1998, 41, 1007-1010
-
(1998)
J. Med. Chem.
, vol.41
, pp. 1007-1010
-
-
Kansy, M.1
Senner, F.2
Gubernator, K.3
-
5
-
-
13244271270
-
Advances in Screening for Membrane Permeability: High-Resolution PAMPA for Medicinal Chemists
-
Kansy, M.; Avdeef, A.; Fischer, H. Advances in Screening for Membrane Permeability: High-Resolution PAMPA for Medicinal Chemists Drug Discovery Today: Technol. 2004, 1, 349-355
-
(2004)
Drug Discovery Today: Technol.
, vol.1
, pp. 349-355
-
-
Kansy, M.1
Avdeef, A.2
Fischer, H.3
-
6
-
-
14144250264
-
Caco-2 Permeability of Weakly Basic Drugs Predicted with the Double-Sink PAMPA Method
-
Avdeef, A.; Artursson, P.; Neuhoff, S.; Lazorova, L.; GraÌŠsjö, J.; Tavelin, S. Caco-2 Permeability of Weakly Basic Drugs Predicted with the Double-Sink PAMPA Method Eur. J. Pharm. Sci. 2005, 24, 333-349
-
(2005)
Eur. J. Pharm. Sci.
, vol.24
, pp. 333-349
-
-
Avdeef, A.1
Artursson, P.2
Neuhoff, S.3
Lazorova, L.4
GraìŠsjö, J.5
Tavelin, S.6
-
7
-
-
33751158845
-
Simulation of Water Transport through a Lipid Membrane
-
Marrink, S.; Berendsen, H. Simulation of Water Transport through a Lipid Membrane J. Phys. Chem. 1994, 98, 4155-4168
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4155-4168
-
-
Marrink, S.1
Berendsen, H.2
-
8
-
-
2342505916
-
Permeation of Small Molecules through a Lipid Bilayer: A Computer Simulation Study
-
Bemporad, D.; Essex, J. W.; Luttmann, C. Permeation of Small Molecules through a Lipid Bilayer: A Computer Simulation Study J. Phys. Chem. B 2004, 108, 4875-4884
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 4875-4884
-
-
Bemporad, D.1
Essex, J.W.2
Luttmann, C.3
-
9
-
-
79955746773
-
-
Sansom, M. P. Biggin, P. C. RSC Publishing: Cambridge, U.K. Chapter 4
-
Orsi, M.; Essex, J. W. In Molecular Simulations and Biomembranes: From Biophysics to Function; Sansom, M. P.; Biggin, P. C., Eds.; RSC Publishing: Cambridge, U.K., 2010; Chapter 4, pp 76-90.
-
(2010)
Molecular Simulations and Biomembranes: From Biophysics to Function
, pp. 76-90
-
-
Orsi, M.1
Essex, J.W.2
-
10
-
-
79953290487
-
Permeation of Nucleosides through Lipid Bilayers
-
Wei, C.; Pohorille, A. Permeation of Nucleosides through Lipid Bilayers J. Phys. Chem. B 2011, 115, 3681-3688
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 3681-3688
-
-
Wei, C.1
Pohorille, A.2
-
11
-
-
84858009825
-
Unassisted Transport of N -acetyl- l -tryptophanamide through Membrane: Experiment and Simulation of Kinetics
-
Cardenas, A. E.; Jas, G. S.; DeLeon, K. Y.; Hegefeld, W. A.; Kuczera, K.; Elber, R. Unassisted Transport of N -acetyl- l -tryptophanamide through Membrane: Experiment and Simulation of Kinetics J. Phys. Chem. B 2012, 116, 2739-2750
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 2739-2750
-
-
Cardenas, A.E.1
Jas, G.S.2
Deleon, K.Y.3
Hegefeld, W.A.4
Kuczera, K.5
Elber, R.6
-
12
-
-
84866981225
-
Calculating Diffusion and Permeability Coefficients with the Oscillating Forward-Reverse Method
-
Holland, B. W.; Gray, C. G.; Tomberli, B. Calculating Diffusion and Permeability Coefficients with the Oscillating Forward-Reverse Method Phys. Rev. E 2012, 86, 036707
-
(2012)
Phys. Rev. e
, vol.86
, pp. 036707
-
-
Holland, B.W.1
Gray, C.G.2
Tomberli, B.3
-
13
-
-
84864235934
-
A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations
-
Ghaemi, Z.; Minozzi, M.; Carloni, P.; Laio, A. A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations J. Phys. Chem. B 2012, 116, 8714-8721
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 8714-8721
-
-
Ghaemi, Z.1
Minozzi, M.2
Carloni, P.3
Laio, A.4
-
14
-
-
84871370812
-
Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us beyond QSPR?
-
Swift, R. V.; Amaro, R. E. Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us Beyond QSPR? Chem. Biol. Drug Des. 2013, 81, 61-71
-
(2013)
Chem. Biol. Drug Des.
, vol.81
, pp. 61-71
-
-
Swift, R.V.1
Amaro, R.E.2
-
15
-
-
84882300844
-
Accelerating Convergence in Molecular Dynamics Simulations of Solutes in Lipid Membranes by Conducting a Random Walk Along the Bilayer Normal
-
Neale, C.; Madill, C.; Rauscher, S.; Pomès, R. Accelerating Convergence in Molecular Dynamics Simulations of Solutes in Lipid Membranes by Conducting a Random Walk Along the Bilayer Normal J. Chem. Theory Comput. 2013, 9, 3686-3703
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3686-3703
-
-
Neale, C.1
Madill, C.2
Rauscher, S.3
Pomès, R.4
-
16
-
-
84890467449
-
Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide across a Model Biological Membrane
-
Bonhenry, D.; Tarek, M.; Dehez, F. Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide across a Model Biological Membrane J. Chem. Theory Comput. 2013, 9, 5675-5684
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5675-5684
-
-
Bonhenry, D.1
Tarek, M.2
Dehez, F.3
-
17
-
-
84894109841
-
Calculation of Lipid-Bilayer Permeabilities Using an Average Force
-
Comer, J.; Schulten, K.; Chipot, C. Calculation of Lipid-Bilayer Permeabilities Using an Average Force J. Chem. Theory Comput. 2014, 10, 554-564
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 554-564
-
-
Comer, J.1
Schulten, K.2
Chipot, C.3
-
18
-
-
34548680131
-
-
Springer: Berlin, Heidelberg, New York
-
Chipot, C.; Pohorille, A. In Free Energy Calculations; Springer: Berlin, Heidelberg, New York, 2007; pp 81-115.
-
(2007)
Free Energy Calculations
, pp. 81-115
-
-
Chipot, C.1
Pohorille, A.2
-
20
-
-
23244438863
-
Position-Dependent Diffusion Coefficients and Free Energies from Bayesian Analysis of Equilibrium and Replica Molecular Dynamics Simulations
-
Hummer, G. Position-Dependent Diffusion Coefficients and Free Energies from Bayesian Analysis of Equilibrium and Replica Molecular Dynamics Simulations New J. Phys. 2005, 7, 34
-
(2005)
New J. Phys.
, vol.7
, pp. 34
-
-
Hummer, G.1
-
21
-
-
84890444834
-
Passive Membrane Permeability: Beyond the Standard Solubility-Diffusion Model
-
Parisio, G.; Stocchero, M.; Ferrarini, A. Passive Membrane Permeability: Beyond the Standard Solubility-Diffusion Model J. Chem. Theory Comput. 2013, 9, 5236-5246
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5236-5246
-
-
Parisio, G.1
Stocchero, M.2
Ferrarini, A.3
-
22
-
-
84885403879
-
One-Dimensional Potential of Mean Force Underestimates Activation Barrier for Transport across Flexible Lipid Membranes
-
Kopelevich, D. I. One-Dimensional Potential of Mean Force Underestimates Activation Barrier for Transport across Flexible Lipid Membranes J. Chem. Phys. 2013, 139, 134906
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 134906
-
-
Kopelevich, D.I.1
-
23
-
-
28144454423
-
Behaviour of Small Solutes and Large Drugs in a Lipid Bilayer from Computer Simulations
-
Bemporad, D.; Luttmann, C.; Essex, J. Behaviour of Small Solutes and Large Drugs in a Lipid Bilayer from Computer Simulations Biochim. Biophys. Acta Biomembr. 2005, 1718, 1-21
-
(2005)
Biochim. Biophys. Acta Biomembr.
, vol.1718
, pp. 1-21
-
-
Bemporad, D.1
Luttmann, C.2
Essex, J.3
-
25
-
-
38849088221
-
Diffusion of Glycerol through Escherichia Coli Aquaglyceroporin GlpF
-
Hénin, J.; Tajkhorshid, E.; Schulten, K.; Chipot, C. Diffusion of Glycerol through Escherichia Coli Aquaglyceroporin GlpF Biophys. J. 2008, 94, 832-839
-
(2008)
Biophys. J.
, vol.94
, pp. 832-839
-
-
Hénin, J.1
Tajkhorshid, E.2
Schulten, K.3
Chipot, C.4
-
26
-
-
84861123729
-
A Bayesian Inference Scheme to Extract Diffusivity and Potential Fields from Confined Single-Molecule Trajectories
-
Türkcan, S.; Alexandrou, A.; Masson, J. A Bayesian Inference Scheme to Extract Diffusivity and Potential Fields from Confined Single-Molecule Trajectories Biophys. J. 2012, 102, 2288-2298
-
(2012)
Biophys. J.
, vol.102
, pp. 2288-2298
-
-
Türkcan, S.1
Alexandrou, A.2
Masson, J.3
-
27
-
-
84873665160
-
Calculating Position-Dependent Diffusivity in Biased Molecular Dynamics Simulations
-
Comer, J. R.; Chipot, C. J.; Gonzalez-Nilo, F. D. Calculating Position-Dependent Diffusivity in Biased Molecular Dynamics Simulations J. Chem. Theory Comput. 2013, 9, 876-882
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 876-882
-
-
Comer, J.R.1
Chipot, C.J.2
Gonzalez-Nilo, F.D.3
-
28
-
-
0035935802
-
Calculating Free Energies Using Average Force
-
Darve, E.; Pohorille, A. Calculating Free Energies Using Average Force J. Chem. Phys. 2001, 115, 9169-9183
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 9169-9183
-
-
Darve, E.1
Pohorille, A.2
-
29
-
-
4344660645
-
Overcoming Free Energy Barriers Using Unconstrained Molecular Dynamics Simulations
-
Hénin, J.; Chipot, C. Overcoming Free Energy Barriers Using Unconstrained Molecular Dynamics Simulations J. Chem. Phys. 2004, 121, 2904-2914
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 2904-2914
-
-
Hénin, J.1
Chipot, C.2
-
30
-
-
50249120661
-
Optimal Langevin Modeling of Out-of-equilibrium Molecular Dynamics Simulations
-
Micheletti, C.; Bussi, G.; Laio, A. Optimal Langevin Modeling of Out-of-equilibrium Molecular Dynamics Simulations J. Chem. Phys. 2008, 129, 074105
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 074105
-
-
Micheletti, C.1
Bussi, G.2
Laio, A.3
-
31
-
-
84896801029
-
Recovering Position-Dependent Diffusion from Biased Molecular Dynamics Simulations
-
Ljubetič, A.; Urbančič, I.; Štrancar, J. Recovering Position-Dependent Diffusion from Biased Molecular Dynamics Simulations J. Chem. Phys. 2014, 140, 084109
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 084109
-
-
Ljubetič, A.1
Urbančič, I.2
Štrancar, J.3
-
32
-
-
84890813976
-
Water Conduction Through a Peptide Nanotube
-
Comer, J.; Dehez, F.; Cai, W.; Chipot, C. Water Conduction Through a Peptide Nanotube J. Phys. Chem. C 2013, 117, 26797-26803
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 26797-26803
-
-
Comer, J.1
Dehez, F.2
Cai, W.3
Chipot, C.4
-
33
-
-
80053956257
-
Bayesian Inference in Surface Physics
-
von Toussaint, U. Bayesian Inference in Surface Physics Rev. Mod. Phys. 2011, 83, 943-999
-
(2011)
Rev. Mod. Phys.
, vol.83
, pp. 943-999
-
-
Von Toussaint, U.1
-
34
-
-
0142010102
-
Bayesian Inference in Physics: Case Studies
-
Dose, V. Bayesian Inference in Physics: Case Studies Rep. Prog. Phys. 2003, 66, 1421
-
(2003)
Rep. Prog. Phys.
, vol.66
, pp. 1421
-
-
Dose, V.1
-
35
-
-
80053220763
-
Diffusion Models of Protein Folding
-
Best, R.; Hummer, G. Diffusion Models of Protein Folding Phys. Chem. Chem. Phys. 2011, 13, 16902-16911
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 16902-16911
-
-
Best, R.1
Hummer, G.2
-
36
-
-
5744249209
-
Equation of State Calculations by Fast Computing Machines
-
Metropolis, N.; Rosenbluth, M.; Rosenbluth, A.; Teller, A.; Teller, E. Equation of State Calculations by Fast Computing Machines J. Chem. Phys. 1953, 21, 1087-1092
-
(1953)
J. Chem. Phys.
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, M.2
Rosenbluth, A.3
Teller, A.4
Teller, E.5
-
37
-
-
33750652614
-
Brownian Dynamics with Hydrodynamic Interactions
-
Ermak, D.; McCammon, J. Brownian Dynamics with Hydrodynamic Interactions J. Chem. Phys. 1978, 69, 1352
-
(1978)
J. Chem. Phys.
, vol.69
, pp. 1352
-
-
Ermak, D.1
McCammon, J.2
-
38
-
-
15244338641
-
Ion Permeation through the α-Hemolysin Channel: Theoretical Studies Based on Brownian Dynamics and Poisson-Nernst-Plank Electrodiffusion Theory
-
Noskov, S. Y.; Im, W.; Roux, B. Ion Permeation through the α-Hemolysin Channel: Theoretical Studies Based on Brownian Dynamics and Poisson-Nernst-Plank Electrodiffusion Theory Biophys. J. 2004, 87, 2299-2309
-
(2004)
Biophys. J.
, vol.87
, pp. 2299-2309
-
-
Noskov, S.Y.1
Im, W.2
Roux, B.3
-
39
-
-
77950102787
-
Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables
-
Hénin, J.; Fiorin, G.; Chipot, C.; Klein, M. Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables J. Chem. Theory Comput. 2009, 6, 35-47
-
(2009)
J. Chem. Theory Comput.
, vol.6
, pp. 35-47
-
-
Hénin, J.1
Fiorin, G.2
Chipot, C.3
Klein, M.4
-
41
-
-
27344436659
-
Scalable Molecular Dynamics with NAMD
-
Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kale, L.; Schulten, K. Scalable Molecular Dynamics with NAMD J. Comput. Chem. 2005, 26, 1781-1802
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1781-1802
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.D.8
Kale, L.9
Schulten, K.10
-
42
-
-
36449007836
-
Constant Pressure Molecular Dynamics Simulations - The Langevin Piston Method
-
Feller, S. E.; Zhang, Y. H.; Pastor, R. W.; Brooks, B. R. Constant Pressure Molecular Dynamics Simulations - The Langevin Piston Method J. Chem. Phys. 1995, 103, 4613-4621
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4613-4621
-
-
Feller, S.E.1
Zhang, Y.H.2
Pastor, R.W.3
Brooks, B.R.4
-
43
-
-
33846823909
-
Particle Mesh Ewald: An N log N Method for Ewald Sums in Large Systems
-
Darden, T. A.; York, D. M.; Pedersen, L. G. Particle Mesh Ewald: An N log N Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 98, 10089-10092
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 10089-10092
-
-
Darden, T.A.1
York, D.M.2
Pedersen, L.G.3
-
44
-
-
77953377650
-
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
-
Klauda, J.; Venable, R.; Freites, J.; O'Connor, J.; Tobias, D.; Mondragon-Ramirez, C.; Vorobyov, I.; MacKerell, A., Jr.; Pastor, R. Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types J. Phys. Chem. B 2010, 114, 7830-7843
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 7830-7843
-
-
Klauda, J.1
Venable, R.2
Freites, J.3
O'connor, J.4
Tobias, D.5
Mondragon-Ramirez, C.6
Vorobyov, I.7
Mackerell Jr., A.8
Pastor, R.9
-
45
-
-
76249087938
-
CHARMM General Force Field: A Force Field for Drug-like Molecules Compatible with the CHARMM All-atom Additive Biological Force Fields
-
Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.; Kundu, S.; Zhong, S.; Shim, J.; Darian, E.; Guvench, O.; Lopes, P.; Vorobyov, I.; MacKerell, A. D. CHARMM General Force Field: A Force Field for Drug-like Molecules Compatible with the CHARMM All-atom Additive Biological Force Fields J. Comput. Chem. 2010, 31, 671-690
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 671-690
-
-
Vanommeslaeghe, K.1
Hatcher, E.2
Acharya, C.3
Kundu, S.4
Zhong, S.5
Shim, J.6
Darian, E.7
Guvench, O.8
Lopes, P.9
Vorobyov, I.10
MacKerell, A.D.11
-
46
-
-
33646650705
-
Reversible Multiple Time Scale Molecular Dynamics
-
Tuckerman, M. E.; Berne, B. J.; Martyna, G. J. Reversible Multiple Time Scale Molecular Dynamics J. Phys. Chem. B 1992, 97, 1990-2001
-
(1992)
J. Phys. Chem. B
, vol.97
, pp. 1990-2001
-
-
Tuckerman, M.E.1
Berne, B.J.2
Martyna, G.J.3
-
47
-
-
84986440341
-
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithm for Rigid Water Molecules
-
Miyamoto, S.; Kollman, P. A. SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithm for Rigid Water Molecules J. Comput. Chem. 1992, 13, 952-962
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 952-962
-
-
Miyamoto, S.1
Kollman, P.A.2
-
48
-
-
48749148224
-
Rattle: A "velocity" Version of the Shake Algorithm for Molecular Dynamics Calculations
-
Andersen, H. Rattle: A "Velocity" Version of the Shake Algorithm for Molecular Dynamics Calculations J. Comput. Phys. 1983, 52, 24-34
-
(1983)
J. Comput. Phys.
, vol.52
, pp. 24-34
-
-
Andersen, H.1
-
49
-
-
84889585833
-
Using Collective Variables to Drive Molecular Dynamics Simulations
-
Fiorin, G.; Klein, M. L.; Hénin, J. Using Collective Variables to Drive Molecular Dynamics Simulations Mol. Phys. 2013, 111, 3345-3362
-
(2013)
Mol. Phys.
, vol.111
, pp. 3345-3362
-
-
Fiorin, G.1
Klein, M.L.2
Hénin, J.3
-
50
-
-
33645903407
-
Solvation Thermodynamics of Nonionic Solutes
-
Ben-Naim, A.; Marcus, Y. Solvation Thermodynamics of Nonionic Solutes J. Chem. Phys. 1984, 81, 2016
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 2016
-
-
Ben-Naim, A.1
Marcus, Y.2
-
51
-
-
0030999097
-
Molecular Dynamics Simulations of a Fluid Bilayer of Dipalmitoylphosphatidylcholine at Full Hydration, Constant Pressure, and Constant Temperature
-
Berger, O.; Edholm, O.; Jähnig, F. Molecular Dynamics Simulations of a Fluid Bilayer of Dipalmitoylphosphatidylcholine at Full Hydration, Constant Pressure, and Constant Temperature Biophys. J. 1997, 72, 2002-2013
-
(1997)
Biophys. J.
, vol.72
, pp. 2002-2013
-
-
Berger, O.1
Edholm, O.2
Jähnig, F.3
-
52
-
-
0002775934
-
-
Pullman, B. D. Reidel Publishing Company: Hingham, MA
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry; Pullman, B., Ed.; D. Reidel Publishing Company: Hingham, MA, 1981; pp 331-342.
-
(1981)
Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry
, pp. 331-342
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Hermans, J.4
-
53
-
-
0000036869
-
Simulation of Activation Free Energies in Molecular Systems
-
Neria, E.; Fischer, S.; Karplus, M. Simulation of Activation Free Energies in Molecular Systems J. Chem. Phys. 1996, 105, 1902
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1902
-
-
Neria, E.1
Fischer, S.2
Karplus, M.3
-
54
-
-
2942622288
-
Development of an Improved Four-Site Water Model for Biomolecular Simulations: TIP4P-Ew
-
Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. Development of an Improved Four-Site Water Model for Biomolecular Simulations: TIP4P-Ew J. Chem. Phys. 2004, 120, 9665
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9665
-
-
Horn, H.W.1
Swope, W.C.2
Pitera, J.W.3
Madura, J.D.4
Dick, T.J.5
Hura, G.L.6
Head-Gordon, T.7
-
55
-
-
2942532422
-
Development and Testing of a General Amber Force Field
-
Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and Testing of a General Amber Force Field J. Comput. Chem. 2004, 25, 1157-1174
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
56
-
-
34547372334
-
Performance of the General Amber Force Field in Modeling Aqueous POPC Membrane Bilayers
-
Jójárt, B.; Martinek, T. A. Performance of the General Amber Force Field in Modeling Aqueous POPC Membrane Bilayers J. Comput. Chem. 2007, 28, 2051-2058
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 2051
-
-
Jójárt, B.1
Martinek, T.A.2
|