Protonation of DMPC in a Bilayer Environment Using a Linear Response Approximation

pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the subject of many computational works in recent years. However, the same has not been done for lipids, especially in their most biologically re...

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Published inJournal of chemical theory and computation Vol. 10; no. 5; pp. 2176 - 2184
Main Authors Teixeira, Vitor H, Vila-Viçosa, Diogo, Baptista, António M, Machuqueiro, Miguel
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 13.05.2014
Online AccessGet full text
ISSN1549-9618
1549-9626
1549-9626
DOI10.1021/ct5000082

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Abstract pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the subject of many computational works in recent years. However, the same has not been done for lipids, especially in their most biologically relevant environment: the bilayer. A reason for this is the inherent technical difficulty in dealing with this type of periodic systems. Here, we tackle this problem by developing a Poisson–Boltzmann-based method that takes in consideration the periodic boundary conditions of lipid bilayer patches. We used this approach with a linear response approximation to calculate the pK a value of a DMPC molecule when diluted in zwitterionic lipids. Our results show that DMPC protonation only becomes relevant at quite low pH values (2–3). However, when it happens, it has a strong impact on lipid conformations, leading to significant heterogeneity in the membrane.
AbstractList pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the subject of many computational works in recent years. However, the same has not been done for lipids, especially in their most biologically relevant environment: the bilayer. A reason for this is the inherent technical difficulty in dealing with this type of periodic systems. Here, we tackle this problem by developing a Poisson-Boltzmann-based method that takes in consideration the periodic boundary conditions of lipid bilayer patches. We used this approach with a linear response approximation to calculate the pKa value of a DMPC molecule when diluted in zwitterionic lipids. Our results show that DMPC protonation only becomes relevant at quite low pH values (2-3). However, when it happens, it has a strong impact on lipid conformations, leading to significant heterogeneity in the membrane.pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the subject of many computational works in recent years. However, the same has not been done for lipids, especially in their most biologically relevant environment: the bilayer. A reason for this is the inherent technical difficulty in dealing with this type of periodic systems. Here, we tackle this problem by developing a Poisson-Boltzmann-based method that takes in consideration the periodic boundary conditions of lipid bilayer patches. We used this approach with a linear response approximation to calculate the pKa value of a DMPC molecule when diluted in zwitterionic lipids. Our results show that DMPC protonation only becomes relevant at quite low pH values (2-3). However, when it happens, it has a strong impact on lipid conformations, leading to significant heterogeneity in the membrane.
pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the subject of many computational works in recent years. However, the same has not been done for lipids, especially in their most biologically relevant environment: the bilayer. A reason for this is the inherent technical difficulty in dealing with this type of periodic systems. Here, we tackle this problem by developing a Poisson-Boltzmann-based method that takes in consideration the periodic boundary conditions of lipid bilayer patches. We used this approach with a linear response approximation to calculate the pKa value of a DMPC molecule when diluted in zwitterionic lipids. Our results show that DMPC protonation only becomes relevant at quite low pH values (2-3). However, when it happens, it has a strong impact on lipid conformations, leading to significant heterogeneity in the membrane.
pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the subject of many computational works in recent years. However, the same has not been done for lipids, especially in their most biologically relevant environment: the bilayer. A reason for this is the inherent technical difficulty in dealing with this type of periodic systems. Here, we tackle this problem by developing a Poisson–Boltzmann-based method that takes in consideration the periodic boundary conditions of lipid bilayer patches. We used this approach with a linear response approximation to calculate the pK a value of a DMPC molecule when diluted in zwitterionic lipids. Our results show that DMPC protonation only becomes relevant at quite low pH values (2–3). However, when it happens, it has a strong impact on lipid conformations, leading to significant heterogeneity in the membrane.
Author Teixeira, Vitor H
Machuqueiro, Miguel
Vila-Viçosa, Diogo
Baptista, António M
AuthorAffiliation Centro de Química e Bioquímica, Departamento de Química e Bioquímica, Faculdade de Ciências
Universidade de Lisboa
Instituto de Tecnologia Química e Biológica
Universidade Nova de Lisboa
AuthorAffiliation_xml – name: Centro de Química e Bioquímica, Departamento de Química e Bioquímica, Faculdade de Ciências
– name: Universidade Nova de Lisboa
– name: Universidade de Lisboa
– name: Instituto de Tecnologia Química e Biológica
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Cites_doi 10.1021/bi00654a023
10.1016/S0006-3495(97)78181-5
10.1002/jcc.20291
10.1021/jp012033m
10.1021/ct900487a
10.1186/2046-1682-5-9
10.1007/s00249-011-0700-9
10.1063/1.1497164
10.1529/biophysj.104.056606
10.1002/prot.21923
10.1021/ja953878c
10.1021/jp104753t
10.1016/S0022-2836(83)80007-2
10.1016/S0005-2736(01)00298-X
10.1016/j.chroma.2005.04.008
10.1016/S0005-2736(00)00220-0
10.1063/1.4766313
10.1021/bi00414a050
10.1146/annurev.bb.12.060183.000321
10.1007/s00249-003-0349-0
10.1016/S0304-4157(00)00016-2
10.1002/prot.10643
10.1529/biophysj.104.055996
10.1016/S1387-2656(08)70016-4
10.1021/j100233a010
10.1021/j100186a064
10.1021/jp3082134
10.1021/jp056456q
10.1021/ja808463e
10.1021/jp002763e
10.1021/j100142a004
10.1002/jcc.540130805
10.1016/S0006-3495(95)80253-5
10.1146/annurev.biophys.30.1.23
10.1021/ct700200b
10.1021/jp2062404
10.1063/1.448118
10.1016/S0006-3495(94)80924-5
10.1007/BF01867908
10.1146/annurev.biochem.78.081307.104803
10.1146/annurev.bb.20.060191.001411
10.1146/annurev.bb.19.060190.001505
10.1016/j.bpj.2009.04.037
10.1146/annurev.bb.15.060186.001115
10.1021/jp3034837
10.1016/S1383-8121(06)80023-0
10.1002/prot.23115
10.1002/jcc.21172
10.1016/S0009-3084(98)00068-1
10.1083/jcb.136.1.81
10.1146/annurev.micro.50.1.791
10.1002/prot.340010109
10.1529/biophysj.106.092445
10.1002/jcc.540140205
10.1021/ja01252a028
10.1021/bi00520a023
10.1021/ct100747y
10.1021/jp104418g
10.1002/prot.1106
10.1529/biophysj.106.096362
10.1016/S0006-3495(96)79280-9
10.1016/S0006-3495(00)76551-9
10.1016/S0006-3495(21)00385-4
10.1016/S0006-3495(99)77452-7
10.1021/jp052259f
10.1016/S0021-9258(18)50520-2
10.1002/jcc.1161
10.1002/prot.20128
10.1021/jp401066v
10.1063/1.466407
10.1146/annurev.bb.14.060185.002131
10.1002/bip.360230807
10.1002/jcc.540090407
10.1194/jlr.M400367-JLR200
10.1021/jp056861h
10.1021/ct700301q
10.1016/S0006-3495(95)80005-6
10.1016/S0006-3495(97)78226-2
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References Martel P. (ref6/cit6) 1996; 2
Smaby J. M. (ref35/cit35) 1997; 73
von Ballmoos C. (ref15/cit15) 2009; 78
Morrow B. (ref27/cit27) 2011; 115
Petrache H. (ref33/cit33) 2000; 79
Frisch M. J. (ref54/cit54) 2004
da Silva F. (ref25/cit25) 2002; 106
Chiu S. (ref53/cit53) 1995; 69
Rand R. (ref34/cit34) 1989; 988
Redfern D. (ref8/cit8) 2005; 46
Schultz B. (ref14/cit14) 2001; 30
Marcus R. A. (ref66/cit66) 1985; 811
Allen W. J. (ref68/cit68) 2009; 30
Söderman O. (ref26/cit26) 2006; 110
Smith P. (ref64/cit64) 1994; 100
Morrow B. (ref28/cit28) 2012; 137
Miyamoto S. (ref63/cit63) 1992; 13
Peitzsch R. (ref19/cit19) 1995; 68
Chernomordik L. (ref7/cit7) 1997; 136
Kumler W. (ref72/cit72) 1943; 65
MacDonald R. (ref18/cit18) 1972; 7
BenTal N. (ref20/cit20) 1996; 71
Nagle J. (ref30/cit30) 2000; 1469
Machuqueiro M. (ref75/cit75) 2010; 114
Li Z. (ref23/cit23) 2009; 97
Machuqueiro M. (ref78/cit78) 2007; 92
Hess B. (ref57/cit57) 2008; 4
Eberini I. (ref46/cit46) 2004; 54
Berendsen H. J. C. (ref61/cit61) 1984; 81
Hess B. (ref62/cit62) 2008; 4
Baptista A. M. (ref76/cit76) 2002; 117
De Young L. R. (ref37/cit37) 1988; 27
Vila-Viçosa D. (ref83/cit83) 2012; 116
Carrozzino J. (ref9/cit9) 2005; 1079
Honig B. H. (ref3/cit3) 1986; 15
Costigan S. (ref31/cit31) 2000; 1468
Churg A. K. (ref67/cit67) 1983; 87
Henriques J. (ref84/cit84) 2013; 117
Poger D. (ref44/cit44) 2010; 6
Koenig B. (ref41/cit41) 1997; 73
Roush D. (ref22/cit22) 1994; 66
Kučerka N. (ref32/cit32) 2005; 88
Campos S. R. R. (ref82/cit82) 2010; 114
Balgavỳ P. (ref38/cit38) 2001; 1512
Baptista A. M. (ref47/cit47) 1999; 76
Archontis G. (ref74/cit74) 2005; 88
Rocchia W. (ref51/cit51) 2002; 23
Bayly C. (ref55/cit55) 1993; 97
Schmid N. (ref58/cit58) 2011; 40
Machuqueiro M. (ref79/cit79) 2008; 72
Bjerrum J. (ref71/cit71) 1958
Vila-Viçosa D. (ref85/cit85) 2013; 117
Li L. (ref52/cit52) 2012; 5
van der Spoel D. (ref56/cit56) 2005; 26
Wang J. H. (ref12/cit12) 1983; 12
Lee M. (ref29/cit29) 2004; 56
Schutz C. N. (ref73/cit73) 2001; 44
Smart J. (ref24/cit24) 1996; 118
Gilson M. (ref65/cit65) 1987; 9
Bockris J. (ref16/cit16) 1970
Machuqueiro M. (ref77/cit77) 2006; 110
Petrache H. (ref42/cit42) 1998; 95
Klapper I. (ref50/cit50) 1986; 1
Janiak M. (ref40/cit40) 1979; 254
Kučerka N. (ref43/cit43) 2004; 33
Huang W. (ref59/cit59) 2011; 7
Warshel A. (ref5/cit5) 1991; 20
Stryer L. (ref1/cit1) 1995
Hermans J. (ref60/cit60) 1984; 23
Yoon B. (ref21/cit21) 1992; 96
Deckers-Hebestreit G. (ref13/cit13) 1996; 50
Lis L. (ref39/cit39) 1982; 37
Lee F. S. (ref45/cit45) 1993; 14
Baptista A. M. (ref48/cit48) 2001; 105
Matthew J. (ref2/cit2) 1985; 14
Zhou Y. (ref11/cit11) 2007; 92
Cevc G. (ref10/cit10) 1981; 20
Lewis B. A. (ref36/cit36) 1983; 166
Allen M. (ref69/cit69) 1987
McLaughlin S. (ref17/cit17) 1976; 15
Machuqueiro M. (ref80/cit80) 2009; 131
Teixeira V. H. (ref49/cit49) 2005; 109
ref70/cit70
Sharp K. (ref4/cit4) 1990; 19
Machuqueiro M. (ref81/cit81) 2011; 79
References_xml – volume: 15
  start-page: 1941
  year: 1976
  ident: ref17/cit17
  publication-title: Biochemistry
  doi: 10.1021/bi00654a023
– volume: 73
  start-page: 1492
  year: 1997
  ident: ref35/cit35
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(97)78181-5
– volume: 26
  start-page: 1701
  year: 2005
  ident: ref56/cit56
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.20291
– volume: 106
  start-page: 3515
  year: 2002
  ident: ref25/cit25
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp012033m
– volume: 6
  start-page: 325
  year: 2010
  ident: ref44/cit44
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct900487a
– volume: 5
  start-page: 9
  year: 2012
  ident: ref52/cit52
  publication-title: BMC Biophys.
  doi: 10.1186/2046-1682-5-9
– volume: 40
  start-page: 843
  year: 2011
  ident: ref58/cit58
  publication-title: Eur. Biophys. J.
  doi: 10.1007/s00249-011-0700-9
– volume: 117
  start-page: 4184
  year: 2002
  ident: ref76/cit76
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1497164
– volume-title: Biochemistry
  year: 1995
  ident: ref1/cit1
– volume: 88
  start-page: 2626
  year: 2005
  ident: ref32/cit32
  publication-title: Biophys. J.
  doi: 10.1529/biophysj.104.056606
– volume: 72
  start-page: 289
  year: 2008
  ident: ref79/cit79
  publication-title: Proteins
  doi: 10.1002/prot.21923
– volume: 118
  start-page: 2283
  year: 1996
  ident: ref24/cit24
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja953878c
– volume: 114
  start-page: 12692
  year: 2010
  ident: ref82/cit82
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp104753t
– volume: 166
  start-page: 211
  year: 1983
  ident: ref36/cit36
  publication-title: J. Mol. Biol.
  doi: 10.1016/S0022-2836(83)80007-2
– volume: 1512
  start-page: 40
  year: 2001
  ident: ref38/cit38
  publication-title: Biochim. Biophys. Acta, Biomembr.
  doi: 10.1016/S0005-2736(01)00298-X
– volume: 1079
  start-page: 307
  year: 2005
  ident: ref9/cit9
  publication-title: J. Chromatogr. A
  doi: 10.1016/j.chroma.2005.04.008
– volume: 1468
  start-page: 41
  year: 2000
  ident: ref31/cit31
  publication-title: Biochim. Biophys. Acta, Biomembr.
  doi: 10.1016/S0005-2736(00)00220-0
– volume: 137
  start-page: 194902
  year: 2012
  ident: ref28/cit28
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.4766313
– volume: 27
  start-page: 5281
  year: 1988
  ident: ref37/cit37
  publication-title: Biochemistry
  doi: 10.1021/bi00414a050
– volume: 12
  start-page: 21
  year: 1983
  ident: ref12/cit12
  publication-title: Annu. Rev. Biophys. Bioeng.
  doi: 10.1146/annurev.bb.12.060183.000321
– volume: 33
  start-page: 328
  year: 2004
  ident: ref43/cit43
  publication-title: Eur. Biophys. J.
  doi: 10.1007/s00249-003-0349-0
– volume: 1469
  start-page: 159
  year: 2000
  ident: ref30/cit30
  publication-title: Biochim. Biophys. Acta, Biomembr.
  doi: 10.1016/S0304-4157(00)00016-2
– volume: 54
  start-page: 744
  year: 2004
  ident: ref46/cit46
  publication-title: Proteins: Struct. Funct. Bioinf.
  doi: 10.1002/prot.10643
– volume: 88
  start-page: 3888
  year: 2005
  ident: ref74/cit74
  publication-title: Biophys. J.
  doi: 10.1529/biophysj.104.055996
– volume: 2
  start-page: 315
  year: 1996
  ident: ref6/cit6
  publication-title: Biotechnol. Annu. Rev.
  doi: 10.1016/S1387-2656(08)70016-4
– volume: 87
  start-page: 1683
  year: 1983
  ident: ref67/cit67
  publication-title: J. Phys. Chem.
  doi: 10.1021/j100233a010
– volume: 96
  start-page: 3130
  year: 1992
  ident: ref21/cit21
  publication-title: J. Phys. Chem.
  doi: 10.1021/j100186a064
– volume: 117
  start-page: 70
  year: 2013
  ident: ref84/cit84
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp3082134
– volume: 110
  start-page: 2927
  year: 2006
  ident: ref77/cit77
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp056456q
– volume: 131
  start-page: 12586
  year: 2009
  ident: ref80/cit80
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja808463e
– volume: 105
  start-page: 293
  year: 2001
  ident: ref48/cit48
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp002763e
– volume: 97
  start-page: 10269
  year: 1993
  ident: ref55/cit55
  publication-title: J. Phys. Chem.
  doi: 10.1021/j100142a004
– volume: 13
  start-page: 952
  year: 1992
  ident: ref63/cit63
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.540130805
– volume: 68
  start-page: 729
  year: 1995
  ident: ref19/cit19
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(95)80253-5
– volume-title: Modern Electrochemistry: An Introduction to an Interdisciplinary Area
  year: 1970
  ident: ref16/cit16
– volume: 30
  start-page: 23
  year: 2001
  ident: ref14/cit14
  publication-title: Annu. Rev. Biophys. Biomol. Struct.
  doi: 10.1146/annurev.biophys.30.1.23
– volume: 4
  start-page: 116
  year: 2008
  ident: ref62/cit62
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct700200b
– volume: 115
  start-page: 14980
  year: 2011
  ident: ref27/cit27
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp2062404
– volume: 81
  start-page: 3684
  year: 1984
  ident: ref61/cit61
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.448118
– volume: 66
  start-page: 1290
  year: 1994
  ident: ref22/cit22
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(94)80924-5
– volume-title: Gaussian 03, Revision C.02
  year: 2004
  ident: ref54/cit54
– volume: 7
  start-page: 29
  year: 1972
  ident: ref18/cit18
  publication-title: J. Membr. Biol.
  doi: 10.1007/BF01867908
– volume: 78
  start-page: 649
  year: 2009
  ident: ref15/cit15
  publication-title: Annu. Rev. Biochem.
  doi: 10.1146/annurev.biochem.78.081307.104803
– volume: 20
  start-page: 267
  year: 1991
  ident: ref5/cit5
  publication-title: Annu. Rev. Biophys. Biophys. Chem.
  doi: 10.1146/annurev.bb.20.060191.001411
– volume: 19
  start-page: 301
  year: 1990
  ident: ref4/cit4
  publication-title: Annu. Rev. Biophys. Biophys. Chem.
  doi: 10.1146/annurev.bb.19.060190.001505
– volume: 97
  start-page: 155
  year: 2009
  ident: ref23/cit23
  publication-title: Biophys. J.
  doi: 10.1016/j.bpj.2009.04.037
– volume: 15
  start-page: 163
  year: 1986
  ident: ref3/cit3
  publication-title: Annu. Rev. Biophys. Biophys. Chem.
  doi: 10.1146/annurev.bb.15.060186.001115
– volume: 116
  start-page: 8812
  year: 2012
  ident: ref83/cit83
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp3034837
– ident: ref70/cit70
  doi: 10.1016/S1383-8121(06)80023-0
– volume: 79
  start-page: 3437
  year: 2011
  ident: ref81/cit81
  publication-title: Proteins: Struct. Funct. Bioinf.
  doi: 10.1002/prot.23115
– volume-title: Computer Simulation of Liquids
  year: 1987
  ident: ref69/cit69
– volume: 30
  start-page: 1952
  year: 2009
  ident: ref68/cit68
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.21172
– volume: 95
  start-page: 83
  year: 1998
  ident: ref42/cit42
  publication-title: Chem. Phys. Lipids
  doi: 10.1016/S0009-3084(98)00068-1
– volume: 136
  start-page: 81
  year: 1997
  ident: ref7/cit7
  publication-title: J. Cell Biol.
  doi: 10.1083/jcb.136.1.81
– volume: 50
  start-page: 791
  year: 1996
  ident: ref13/cit13
  publication-title: Annu. Rev. Microbiol.
  doi: 10.1146/annurev.micro.50.1.791
– volume: 1
  start-page: 47
  year: 1986
  ident: ref50/cit50
  publication-title: Proteins: Struct. Funct. Genet.
  doi: 10.1002/prot.340010109
– volume: 92
  start-page: 1836
  year: 2007
  ident: ref78/cit78
  publication-title: Biophys. J.
  doi: 10.1529/biophysj.106.092445
– volume: 14
  start-page: 161
  year: 1993
  ident: ref45/cit45
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.540140205
– volume: 65
  start-page: 2355
  year: 1943
  ident: ref72/cit72
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja01252a028
– volume: 20
  start-page: 4955
  year: 1981
  ident: ref10/cit10
  publication-title: Biochemistry
  doi: 10.1021/bi00520a023
– volume: 7
  start-page: 1237
  year: 2011
  ident: ref59/cit59
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct100747y
– volume: 114
  start-page: 11659
  year: 2010
  ident: ref75/cit75
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp104418g
– volume: 44
  start-page: 400
  year: 2001
  ident: ref73/cit73
  publication-title: Proteins: Struct. Funct. Genet.
  doi: 10.1002/prot.1106
– volume-title: Stability Constants
  year: 1958
  ident: ref71/cit71
– volume: 92
  start-page: 2451
  year: 2007
  ident: ref11/cit11
  publication-title: Biophys. J.
  doi: 10.1529/biophysj.106.096362
– volume: 71
  start-page: 561
  year: 1996
  ident: ref20/cit20
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(96)79280-9
– volume: 79
  start-page: 3172
  year: 2000
  ident: ref33/cit33
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(00)76551-9
– volume: 37
  start-page: 657
  year: 1982
  ident: ref39/cit39
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(21)00385-4
– volume: 988
  start-page: 351
  year: 1989
  ident: ref34/cit34
  publication-title: Biochem. Biophys. Acta
– volume: 76
  start-page: 2978
  year: 1999
  ident: ref47/cit47
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(99)77452-7
– volume: 109
  start-page: 14691
  year: 2005
  ident: ref49/cit49
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp052259f
– volume: 254
  start-page: 6068
  year: 1979
  ident: ref40/cit40
  publication-title: J. Biol. Chem.
  doi: 10.1016/S0021-9258(18)50520-2
– volume: 23
  start-page: 128
  year: 2002
  ident: ref51/cit51
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.1161
– volume: 56
  start-page: 738
  year: 2004
  ident: ref29/cit29
  publication-title: Proteins: Struct. Funct. Bioinf.
  doi: 10.1002/prot.20128
– volume: 117
  start-page: 7507
  year: 2013
  ident: ref85/cit85
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp401066v
– volume: 100
  start-page: 3169
  year: 1994
  ident: ref64/cit64
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.466407
– volume: 14
  start-page: 387
  year: 1985
  ident: ref2/cit2
  publication-title: Annu. Rev. Biophys. Biophys. Chem.
  doi: 10.1146/annurev.bb.14.060185.002131
– volume: 23
  start-page: 1513
  year: 1984
  ident: ref60/cit60
  publication-title: Biopolymers
  doi: 10.1002/bip.360230807
– volume: 9
  start-page: 327
  year: 1987
  ident: ref65/cit65
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.540090407
– volume: 46
  start-page: 504
  year: 2005
  ident: ref8/cit8
  publication-title: J. Lipid Res.
  doi: 10.1194/jlr.M400367-JLR200
– volume: 811
  start-page: 265
  year: 1985
  ident: ref66/cit66
  publication-title: Biochem. Biophys. Acta
– volume: 110
  start-page: 3288
  year: 2006
  ident: ref26/cit26
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp056861h
– volume: 4
  start-page: 435
  year: 2008
  ident: ref57/cit57
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct700301q
– volume: 69
  start-page: 1230
  year: 1995
  ident: ref53/cit53
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(95)80005-6
– volume: 73
  start-page: 1954
  year: 1997
  ident: ref41/cit41
  publication-title: Biophys. J.
  doi: 10.1016/S0006-3495(97)78226-2
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Snippet pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the...
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Title Protonation of DMPC in a Bilayer Environment Using a Linear Response Approximation
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