-
1
-
-
0026547998
-
Solvent structure in crystals of trypsin determined by x-ray and neutron diffraction
-
Finer-Moore JS, Kossiakoff AA, Hurley JH, Earnest T, Stroud RM. Solvent structure in crystals of trypsin determined by x-ray and neutron diffraction. Proteins 1992;12:203-222.
-
(1992)
Proteins
, vol.12
, pp. 203-222
-
-
Finer-Moore, J.S.1
Kossiakoff, A.A.2
Hurley, J.H.3
Earnest, T.4
Stroud, R.M.5
-
2
-
-
0026549038
-
Analysis of solvent structure in proteins using neutron D2o-H2o solvent maps: Pattern of primary and secondary hydration of trypsin
-
Kossiakoff AA, Sintchak MD, Shpungin J, Presta LG. Analysis of solvent structure in proteins using neutron D2O-H2O solvent maps: pattern of primary and secondary hydration of trypsin. Proteins 1992;12:223-236.
-
(1992)
Proteins
, vol.12
, pp. 223-236
-
-
Kossiakoff, A.A.1
Sintchak, M.D.2
Shpungin, J.3
Presta, L.G.4
-
3
-
-
0028341789
-
Conservation of solvent-binding sites in 10 crystal forms of T4 lysozyme
-
Zhang XJ, Matthews BW. Conservation of solvent-binding sites in 10 crystal forms of T4 lysozyme. Protein Sci 1994;3:1031-1039.
-
(1994)
Protein Sci
, vol.3
, pp. 1031-1039
-
-
Zhang, X.J.1
Matthews, B.W.2
-
4
-
-
0028172551
-
Protein hydration observed by x-ray diffraction solvation properties of penicillopepsin and neuraminidase crystal structures
-
Jiang J-S, Brünger AT. Protein hydration observed by x-ray diffraction solvation properties of penicillopepsin and neuraminidase crystal structures. J Mol Biol 1994;243:100-115.
-
(1994)
J Mol Biol
, vol.243
, pp. 100-115
-
-
Jiang, J.-S.1
Brünger, A.T.2
-
5
-
-
0030038545
-
Direct observation of protein solvation and discrete disorder with experimental crystallographic phases
-
Burling FT, Weis WI, Flaherty KM, Brünger AT. Direct observation of protein solvation and discrete disorder with experimental crystallographic phases. Science 1996;271:72-77.
-
(1996)
Science
, vol.271
, pp. 72-77
-
-
Burling, F.T.1
Weis, W.I.2
Flaherty, K.M.3
Brünger, A.T.4
-
6
-
-
0026326956
-
Protein hydration in aqueous solution
-
Otting G, Liepinsh E, Wüthrich K. Protein hydration in aqueous solution. Science 1991;254:974-980.
-
(1991)
Science
, vol.254
, pp. 974-980
-
-
Otting, G.1
Liepinsh, E.2
Wüthrich, K.3
-
7
-
-
0028937274
-
Hydrogen exchange and protein hydration: The deuteron spin relaxation dispersions of bovine pancreatic trypsin inhibitor and ubiquitin
-
Denisov VP, Halle B. Hydrogen exchange and protein hydration: the deuteron spin relaxation dispersions of bovine pancreatic trypsin inhibitor and ubiquitin. J Mol Biol 1995;245:698-709.
-
(1995)
J Mol Biol
, vol.245
, pp. 698-709
-
-
Denisov, V.P.1
Halle, B.2
-
8
-
-
0029081424
-
Residence times of the buried water molecules in bovine pancreatic trypsin inhibitor and its G36S mutant
-
Denisov VP, Halle B, Peters J, Horlein HD. Residence times of the buried water molecules in bovine pancreatic trypsin inhibitor and its G36S mutant. Biochemistry 1995;34:9046-9051.
-
(1995)
Biochemistry
, vol.34
, pp. 9046-9051
-
-
Denisov, V.P.1
Halle, B.2
Peters, J.3
Horlein, H.D.4
-
9
-
-
0027155345
-
Disulfide bond isomerization in BPTI and BPTI (G36S): An NMR study of correlated mobility in proteins
-
Otting G, Liepinsh E, Wüthrich K. Disulfide bond isomerization in BPTI and BPTI (G36S): an NMR study of correlated mobility in proteins. Biochemistry 1993;32:3571-3582.
-
(1993)
Biochemistry
, vol.32
, pp. 3571-3582
-
-
Otting, G.1
Liepinsh, E.2
Wüthrich, K.3
-
10
-
-
0027764465
-
Contribution of buried hydrogen bonds to protein stability: The crystal structure of two barnase mutants
-
Chen YW, Fersht AR, Henrick K. Contribution of buried hydrogen bonds to protein stability: the crystal structure of two barnase mutants. J Mol Biol 1993;234:1158-1170.
-
(1993)
J Mol Biol
, vol.234
, pp. 1158-1170
-
-
Chen, Y.W.1
Fersht, A.R.2
Henrick, K.3
-
11
-
-
0031893269
-
The response of T4 lysozyme to large-to-small substitutions within the core and its relation to the hydrophobic effect
-
Xu J, Baase WA, Baldwin E, Matthews BW. The response of T4 lysozyme to large-to-small substitutions within the core and its relation to the hydrophobic effect. Protein Sci 1998;7:158-177.
-
(1998)
Protein Sci
, vol.7
, pp. 158-177
-
-
Xu, J.1
Baase, W.A.2
Baldwin, E.3
Matthews, B.W.4
-
12
-
-
0000701443
-
Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data
-
van Gunsteren WF, Berendsen HJC, Hermans J, Hol WGJ, Postma JPM. Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data. Proc Natl Acad Sci USA 1983;8:4315-4319.
-
(1983)
Proc Natl Acad Sci USA
, vol.8
, pp. 4315-4319
-
-
Van Gunsteren, W.F.1
Berendsen, H.J.C.2
Hermans, J.3
Hol, W.G.J.4
Postma, J.P.M.5
-
13
-
-
0024354001
-
Solvent effects on protein motions and protein effects on solvent motion
-
Brooks CLI, Karplus M. Solvent effects on protein motions and protein effects on solvent motion. J Mol Biol 1989;208:159-181.
-
(1989)
J Mol Biol
, vol.208
, pp. 159-181
-
-
Brooks, C.L.I.1
Karplus, M.2
-
15
-
-
0027304152
-
A comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculations
-
Brunne RM, Liepinsh E, Otting G, Wüthrich K, van Gunsteren WF. A comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculations. J Mol Biol 1993;231:1040-1048.
-
(1993)
J Mol Biol
, vol.231
, pp. 1040-1048
-
-
Brunne, R.M.1
Liepinsh, E.2
Otting, G.3
Wüthrich, K.4
Van Gunsteren, W.F.5
-
16
-
-
0028144626
-
A connected-cluster of hydration around myoglobin: Correlations between molecular dynamics simulations and experiment
-
Lounnas V, Pettitt BM. A connected-cluster of hydration around myoglobin: correlations between molecular dynamics simulations and experiment. Proteins 1994;18:133-147.
-
(1994)
Proteins
, vol.18
, pp. 133-147
-
-
Lounnas, V.1
Pettitt, B.M.2
-
17
-
-
0027957222
-
Distribution function implied dynamics versus residence times and correlations: Solvation shells of myoglobin
-
Lounnas V, Pettitt BM. Distribution function implied dynamics versus residence times and correlations: solvation shells of myoglobin. Proteins 1994;18:148-160.
-
(1994)
Proteins
, vol.18
, pp. 148-160
-
-
Lounnas, V.1
Pettitt, B.M.2
-
18
-
-
0029162947
-
Comparison of MD simulations and NMR experiments for hen lysozyme: Analysis of local fluctuations, cooperative motions and global changes
-
Smith LJ, Mark AE, Dobson CM, van Gunsteren WF. Comparison of MD simulations and NMR experiments for hen lysozyme: analysis of local fluctuations, cooperative motions and global changes. Biochemistry 1995;34:10918-10931.
-
(1995)
Biochemistry
, vol.34
, pp. 10918-10931
-
-
Smith, L.J.1
Mark, A.E.2
Dobson, C.M.3
Van Gunsteren, W.F.4
-
19
-
-
0028921637
-
1995 structure and dynamics of the water around myoglobin
-
Phillips GNJ, Pettitt BM. 1995 Structure and dynamics of the water around myoglobin. Protein Sci 1995;4:149-158.
-
(1995)
Protein Sci
, vol.4
, pp. 149-158
-
-
Phillips, G.N.J.1
Pettitt, B.M.2
-
20
-
-
0029046396
-
Molecular dynamics simulation of hydration in myoglobin
-
Gu W, Schoenborn BP. Molecular dynamics simulation of hydration in myoglobin. Proteins 1995;22:20-26.
-
(1995)
Proteins
, vol.22
, pp. 20-26
-
-
Gu, W.1
Schoenborn, B.P.2
-
22
-
-
0021603710
-
Structure of bovine pancreatic trypsin inhibitor: Results of joint neutron and X-ray refinement of crystal form II
-
Wlodawer A, Walter J, Huber R, Sjolin L. Structure of bovine pancreatic trypsin inhibitor: results of joint neutron and X-ray refinement of crystal form II. J Mol Biol 1984;180:301-329.
-
(1984)
J Mol Biol
, vol.180
, pp. 301-329
-
-
Wlodawer, A.1
Walter, J.2
Huber, R.3
Sjolin, L.4
-
23
-
-
0023645954
-
Structure of form III crystals of bovine pancreatic trypsin inhibitor
-
Wlodawer A, Nachman J, Gilliland GL, Gallagher W, Woodward C. Structure of form III crystals of bovine pancreatic trypsin inhibitor. J Mol Biol 1987;198:469-480.
-
(1987)
J Mol Biol
, vol.198
, pp. 469-480
-
-
Wlodawer, A.1
Nachman, J.2
Gilliland, G.L.3
Gallagher, W.4
Woodward, C.5
-
24
-
-
0023120307
-
Comparison of two highly refined structures of bovine pancreatic trypsin inhibitor
-
Wlodawer A, Deisenhofer J, Huber R. Comparison of two highly refined structures of bovine pancreatic trypsin inhibitor. J Mol Biol 1987;193:145-156.
-
(1987)
J Mol Biol
, vol.193
, pp. 145-156
-
-
Wlodawer, A.1
Deisenhofer, J.2
Huber, R.3
-
25
-
-
0025292406
-
Structural effects induced by removal of a disulfide-bridge: The X-ray structure of the C30A/C51A mutant of basic pancreatic trypsin inhibitor at 1.6Å
-
Eigenbrot C, Randal M, Kossiakoff AA. Structural effects induced by removal of a disulfide-bridge: the X-ray structure of the C30A/C51A mutant of basic pancreatic trypsin inhibitor at 1.6Å. Protein Eng 1990;3:591-598.
-
(1990)
Protein Eng
, vol.3
, pp. 591-598
-
-
Eigenbrot, C.1
Randal, M.2
Kossiakoff, A.A.3
-
26
-
-
0026645602
-
Variability of conformations at crystal contacts in BPTI represent true low-energy structures: Correspondence among lattice packing and molecular dynamics structures
-
Kossiakoff AA, Randal M, Guenot J, Eigenbrot C. Variability of conformations at crystal contacts in BPTI represent true low-energy structures: correspondence among lattice packing and molecular dynamics structures. Proteins 1992;14:65-74.
-
(1992)
Proteins
, vol.14
, pp. 65-74
-
-
Kossiakoff, A.A.1
Randal, M.2
Guenot, J.3
Eigenbrot, C.4
-
27
-
-
0026740792
-
Structural effects induced by mutagenesis affected by crystal packing factors: The structure of a 30-51 disulfide mutant of basic pancreatic trypsin inhibitor
-
Eigenbrot C, Randal M, Kossiakoff AA. Structural effects induced by mutagenesis affected by crystal packing factors: the structure of a 30-51 disulfide mutant of basic pancreatic trypsin inhibitor. Proteins 1992;14:75-87.
-
(1992)
Proteins
, vol.14
, pp. 75-87
-
-
Eigenbrot, C.1
Randal, M.2
Kossiakoff, A.A.3
-
28
-
-
0025173665
-
Inclusion of thermal motion in crystallographic structures by restrained molecular dynamics
-
Gros P, van Gunsteren WF, Hol WGJ. Inclusion of thermal motion in crystallographic structures by restrained molecular dynamics. Science 1990;249:1149-1152.
-
(1990)
Science
, vol.249
, pp. 1149-1152
-
-
Gros, P.1
Van Gunsteren, W.F.2
Hol, W.G.J.3
-
29
-
-
0027843975
-
Crystallographic refinement and structure-factor time-averaging by molecular dynamics in the absence of a physical force field
-
Gros P, van Gunsteren WF. Crystallographic refinement and structure-factor time-averaging by molecular dynamics in the absence of a physical force field. Mol Sim 1993;10:377-395.
-
(1993)
Mol Sim
, vol.10
, pp. 377-395
-
-
Gros, P.1
Van Gunsteren, W.F.2
-
30
-
-
85005537029
-
Thermal motion and conformational disorder in protein crystal structures: Comparison of multiconformer and time-averaging models
-
Burling FT, Brünger AT. Thermal motion and conformational disorder in protein crystal structures: comparison of multiconformer and time-averaging models. Isr J Chem 1994;34:165-175.
-
(1994)
Isr J Chem
, vol.34
, pp. 165-175
-
-
Burling, F.T.1
Brünger, A.T.2
-
31
-
-
0011181452
-
Time-averaging crystallographic refinement: Possibilities and limitations using α-cyclodextrin as a test system
-
Schiffer CA, Gros P, van Gunsteren WF. Time-averaging crystallographic refinement: possibilities and limitations using α-cyclodextrin as a test system. Acta Crystallogr D 1995;51:85-92.
-
(1995)
Acta Crystallogr D
, vol.51
, pp. 85-92
-
-
Schiffer, C.A.1
Gros, P.2
Van Gunsteren, W.F.3
-
34
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert J-P, Ciccotti G, Berendsen HJC. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J Comput Phys 1977;23:327-341.
-
(1977)
J Comput Phys
, vol.23
, pp. 327-341
-
-
Ryckaert, J.-P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
35
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola S, Haak JR. Molecular dynamics with coupling to an external bath. J Chem Phys 1984;81:3684-3690.
-
(1984)
J Chem Phys
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, S.4
Haak, J.R.5
-
36
-
-
0345222707
-
Time-averaging crystallographic refinement
-
Schiffer CA. Time-averaging crystallographic refinement. Comput Sim Biomol Sys 1997;3:265-269.
-
(1997)
Comput Sim Biomol Sys
, vol.3
, pp. 265-269
-
-
Schiffer, C.A.1
-
37
-
-
0017751668
-
The protein data bank: A computer-based archival file for macromolecular structures
-
Bernstein FC, Koetzle TF, Williams GJ, et al: The Protein Data Bank: a computer-based archival file for macromolecular structures. Eur J Biochem 1977;80:319-324.
-
(1977)
Eur J Biochem
, vol.80
, pp. 319-324
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.3
-
38
-
-
0022333121
-
Stereochemically restrained refinement of macromolecular structures
-
Hendrickson. Stereochemically restrained refinement of macromolecular structures. Methods Enzymol 1985;115:252-270.
-
(1985)
Methods Enzymol
, vol.115
, pp. 252-270
-
-
-
40
-
-
0031009604
-
A multicopy modeling of the water distribution in macromolecular crystals
-
Podjarny AD, Howard EI, Urzhumstev A, Grigera JR. A multicopy modeling of the water distribution in macromolecular crystals. Proteins 1997;28:303-312.
-
(1997)
Proteins
, vol.28
, pp. 303-312
-
-
Podjarny, A.D.1
Howard, E.I.2
Urzhumstev, A.3
Grigera, J.R.4
-
41
-
-
0029126354
-
A comparison of neutron diffraction and molecular dynamics structures: Hydroxyl group and water orientations in trypsin
-
McDowell RS, Kossiakoff AA. A comparison of neutron diffraction and molecular dynamics structures: hydroxyl group and water orientations in trypsin. J Mol Biol 1995;250:553-570.
-
(1995)
J Mol Biol
, vol.250
, pp. 553-570
-
-
McDowell, R.S.1
Kossiakoff, A.A.2
-
42
-
-
0029994817
-
Using buried water molecules to explore the energy landscape of proteins
-
Denisov VP, Jörg P, Hörlein HD, Halle B. Using buried water molecules to explore the energy landscape of proteins. Nat Struct Biol 1996;3:505-509.
-
(1996)
Nat Struct Biol
, vol.3
, pp. 505-509
-
-
Denisov, V.P.1
Jörg, P.2
Hörlein, H.D.3
Halle, B.4
-
43
-
-
0029937870
-
Hydrophilicity of cavities in proteins
-
Zhang L, Hermans J. Hydrophilicity of cavities in proteins. Proteins 1996;24:433-438.
-
(1996)
Proteins
, vol.24
, pp. 433-438
-
-
Zhang, L.1
Hermans, J.2
-
45
-
-
0000082544
-
CHAIN - A crystallographic modeling program
-
Sack JS. CHAIN - a crystallographic modeling program. J Mol Graphics 1988;6:224-225.
-
(1988)
J Mol Graphics
, vol.6
, pp. 224-225
-
-
Sack, J.S.1
|