Supporting information for: First hyperpolarizability of collagen using the. point dipole approximation

Transcription

1 Supporting information for: First hyperpolarizability of collagen using the point dipole approximation Ignat Harczuk, Olav Vahtras, and Hans Ågren KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry and Biology, SE Stockholm, Sweden MFCC procedure Three coordinate files presented in order to demonstrate the MFCC procedure. The ready keyword denotes the residue in which the properties will be added to the final collagen location. The concap will denote the structure for which the properties will be subtracted for the equivalent positions. All the heavy atoms in these structures are those taken from the collagen structure. The extra hydrogens are added to fullfil valency, and their properties are transfered to the closest corresponding heavy atom before the properties of that heavy atom are added or subtracted to or from the final collagen model. In total, the property P a of atom or bond a of the collagen in the MFCC structure i is obtained from the formula P a = i c i p a i (1) where c i is 1 for ready, and -1 for concap. p a i denotes the LoProp distributed property of atom a in structure i, where the properties in our case are the molecular charge, dipole-moment, polarizabil- S1

2 ity, and hyperpolarizability. A-PRO1-ready.xyz 21 N H C H H C H H C H H C H C O N C H H H H S2

3 A-PRO2-ready.xyz 26 C H C O N C H H C H H C H H C H C O N H C H H H H H S3

4 A-PRO1-concap.xyz 12 C H C O N C H H H H H H S4

5 β properties of all atoms and bonds For all QM methods, residues types (GLY/PRO), the sum of all the atomic and bond decomposed properties α zz, β xxx, and β yyy, β xxz, β yyz, β zzz, are tabulated. Labels for the residues can be seen in Figure S1. Figure S1: Labels for the various atoms in collagen. N-PRO denotes N-terminal proline residues, which are 3 in total. C-PRO denotes C-terminal prolines, which are 3 in total. Table S1: TD-HF, Proline, atomic N H CD HD HD CG HG HG CB HB HB CA HA C O OC HCO S5

6 Table S2: TD-HF, Proline, Bond N N-H N-CD N-CA CD CD-HD CD-HD CD-CG HD HD CG CG-HG CG-HG CG-CB HG HG CB CB-HB CB-HB CB-CA HB HB CA CA-HA CA-C HA C C-O O C-OC C-HCO OC HCO S6

7 Table S3: TD-B3LYP, Proline, atomic N H CD HD HD CG HG HG CB HB HB CA HA C O OC HCO S7

8 Table S4: TD-B3LYP, Proline, Bond N N-H N-CD N-CA H CD CD-HD CD-HD CD-CG HD HD CG CG-HG CG-HG CG-CB HG HG CB CB-HB CB-HB CB-CA HB HB CA CA-HA CA-C HA C C-O O C-OC C-HCO OC HCO S8

9 Table S5: TD-CAMB3LYP, Proline, atom N H CD HD HD CG HG HG CB HB HB CA HA C O OC HCO S9

10 Table S6: TD-CAMB3LYP, Proline, Bond N N-H N-CD N-CA CD CD-HD CD-HD CD-CG HD HD CG CG-HG CG-HG CG-CB HG HG CB CB-HB CB-HB CB-CA HB HB CA CA-HA CA-C HA C C-O O C-OC C-HCO OC HCO S10

11 Table S7: TD-HF, Glycine, Atom N CA C O H HA HA Table S8: TD-HF, Glycine, Bond N N-CA CA CA-C C C-O O N-H H CA-HA CA-HA HA HA Table S9: TD-B3LYP, Glycine, Atom N CA C O H HA HA S11

12 Table S10: TD-B3LYP, Glycine, Bond N N-CA CA CA-C C C-O O N-H H CA-HA CA-HA HA Table S11: TD-CAMB3LYP, Glycine, Atom N CA C O H HA HA Table S12: TD-CAMB3LYP, Glycine, Bond N N-CA CA CA-C C C-O O N-H H CA-HA CA-HA HA S12

13 Properties of the collagen hyperpolarizability tensor Table S13: β Collagen components for the atomic additive model method β xxx β xxy β xxz β xyy β xyz β xzz β yyy β yyz β yzz β zzz TD-HF TD-B3LYP TD-CAMB3LYP Table S14: β Collagen components for the atomic point model, i.e. no damping. method β xxx β xxy β xxz β xyy β xyz β xzz β yyy β yyz β yzz β zzz TD-HF TD-B3LYP TD-CAMB3LYP Table S15: β Collagen components for the bond point model, i.e. no damping. method β xxx β xxy β xxz β xyy β xyz β xzz β yyy β yyz β yzz β zzz TD-HF TD-B3LYP TD-CAMB3LYP S13

14 Table S16: β Collagen components for the atomic damped thole model method β xxx β xxy β xxz β xyy β xyz β xzz β yyy β yyz β yzz β zzz TD-HF TD-B3LYP TD-CAMB3LYP Table S17: β Collagen components for the bond damped thole model method β xxx β xxy β xxz β xyy β xyz β xzz β yyy β yyz β yzz β zzz TD-HF TD-B3LYP TD-CAMB3LYP S14