Project name: 2360Top5

Status: done

Started: 2026-04-14 12:51:45
Settings
Chain sequence(s) A: NGTLMQYFEWYMPNDGKWWTRLQNDSAYLAEHGITAVWIPPAYKGTSQADVGYGAYDLYDLGEFHQKGSVATKYGTKGELQAAIASLHSNDIKVYGDVVINHKGGADATEDVEAVEVDPNDRTKIISDEYLIKAWTKFTFPGRGSTYSDFKWTWYHFDGVDYDAAKNKYAIFKFKGKEWNKNVSTENGNYSYLMYADIDYDNPEVREEIKNWGVWYAKELGLDGFRLDAVKHIDFDFLRDFVLHVREKTGKPMDTVAEYWQNDLKAIEDFLEKVDYNFKVFDVPLHYNFYAASKQKGNYDMRKILDDTLVSKYPDKAVTFVNNHDTQPGQSLESTVATWYIPQAYAFILLRERGLPQVWYGDLYGTHGTSGKEIPALRDEILPILEAKKNYAKGKETDYFDNKSIIGWTREGDAAVADSGLAALITNGSGGSKTMYVGTANAGATFVDITGTVSASVTVDANGYGTFSVNGRSVSVYVKA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations Yes
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:08)
[INFO]       Auto_mut: Residue number 126 from chain A and a score of 1.207 (isoleucine) selected  
                       for automated muatation                                                     (00:10:12)
[INFO]       Auto_mut: Residue number 195 from chain A and a score of 0.939 (tyrosine) selected    
                       for automated muatation                                                     (00:10:12)
[INFO]       Auto_mut: Residue number 194 from chain A and a score of 0.854 (methionine) selected  
                       for automated muatation                                                     (00:10:12)
[INFO]       Auto_mut: Residue number 193 from chain A and a score of 0.757 (leucine) selected for 
                       automated muatation                                                         (00:10:13)
[INFO]       Auto_mut: Residue number 447 from chain A and a score of 0.569 (valine) selected for  
                       automated muatation                                                         (00:10:13)
[INFO]       Auto_mut: Residue number 125 from chain A and a score of 0.565 (isoleucine) selected  
                       for automated muatation                                                     (00:10:13)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (isoleucine) into glutamic acid    (00:10:13)
[INFO]       Auto_mut: Mutating residue number 195 from chain A (tyrosine) into glutamic acid      (00:10:13)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (isoleucine) into aspartic acid    (00:10:13)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (isoleucine) into arginine         (00:14:42)
[INFO]       Auto_mut: Mutating residue number 126 from chain A (isoleucine) into lysine           (00:14:54)
[INFO]       Auto_mut: Mutating residue number 195 from chain A (tyrosine) into lysine             (00:15:16)
[INFO]       Auto_mut: Mutating residue number 195 from chain A (tyrosine) into aspartic acid      (00:19:29)
[INFO]       Auto_mut: Mutating residue number 194 from chain A (methionine) into glutamic acid    (00:19:44)
[INFO]       Auto_mut: Mutating residue number 194 from chain A (methionine) into aspartic acid    (00:21:09)
[INFO]       Auto_mut: Mutating residue number 195 from chain A (tyrosine) into arginine           (00:24:35)
[INFO]       Auto_mut: Mutating residue number 194 from chain A (methionine) into lysine           (00:24:57)
[INFO]       Auto_mut: Mutating residue number 194 from chain A (methionine) into arginine         (00:26:31)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (leucine) into glutamic acid       (00:29:30)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (leucine) into aspartic acid       (00:30:29)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (valine) into glutamic acid        (00:31:59)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (leucine) into lysine              (00:34:30)
[INFO]       Auto_mut: Mutating residue number 193 from chain A (leucine) into arginine            (00:35:18)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (valine) into lysine               (00:36:35)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (valine) into aspartic acid        (00:39:09)
[INFO]       Auto_mut: Mutating residue number 125 from chain A (isoleucine) into glutamic acid    (00:39:51)
[INFO]       Auto_mut: Mutating residue number 125 from chain A (isoleucine) into aspartic acid    (00:41:27)
[INFO]       Auto_mut: Mutating residue number 447 from chain A (valine) into arginine             (00:43:40)
[INFO]       Auto_mut: Mutating residue number 125 from chain A (isoleucine) into lysine           (00:44:28)
[INFO]       Auto_mut: Mutating residue number 125 from chain A (isoleucine) into arginine         (00:46:13)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 1.9083 kcal/mol, Difference in average    
                       score from the base case: -0.0232                                           (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.3174 kcal/mol, Difference in average score     
                       from the base case: -0.0187                                                 (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.5058 kcal/mol, Difference in average    
                       score from the base case: -0.0229                                           (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 126 from chain A (isoleucine) into        
                       arginine: Energy difference: -1.4170 kcal/mol, Difference in average score  
                       from the base case: -0.0111                                                 (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 195 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 2.1253 kcal/mol, Difference in average score from  
                       the base case: -0.0015                                                      (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 195 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.0975 kcal/mol, Difference in average score from the    
                       base case: -0.0032                                                          (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 195 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 3.3531 kcal/mol, Difference in average score from  
                       the base case: -0.0022                                                      (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 195 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.6350 kcal/mol, Difference in average score   
                       from the base case: -0.0046                                                 (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 194 from chain A (methionine) into        
                       glutamic acid: Energy difference: 1.5267 kcal/mol, Difference in average    
                       score from the base case: -0.0038                                           (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 194 from chain A (methionine) into        
                       lysine: Energy difference: -0.1272 kcal/mol, Difference in average score    
                       from the base case: -0.0012                                                 (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 194 from chain A (methionine) into        
                       aspartic acid: Energy difference: 1.8662 kcal/mol, Difference in average    
                       score from the base case: -0.0014                                           (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 194 from chain A (methionine) into        
                       arginine: Energy difference: -0.1152 kcal/mol, Difference in average score  
                       from the base case: -0.0038                                                 (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (leucine) into glutamic  
                       acid: Energy difference: 2.6186 kcal/mol, Difference in average score from  
                       the base case: 0.0037                                                       (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (leucine) into lysine:   
                       Energy difference: 0.3829 kcal/mol, Difference in average score from the    
                       base case: -0.0001                                                          (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (leucine) into aspartic  
                       acid: Energy difference: 3.7719 kcal/mol, Difference in average score from  
                       the base case: 0.0042                                                       (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 193 from chain A (leucine) into arginine: 
                       Energy difference: 0.1465 kcal/mol, Difference in average score from the    
                       base case: -0.0005                                                          (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.5519 kcal/mol, Difference in average score from  
                       the base case: -0.0089                                                      (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (valine) into lysine:    
                       Energy difference: -0.3314 kcal/mol, Difference in average score from the   
                       base case: -0.0087                                                          (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.4665 kcal/mol, Difference in average score from  
                       the base case: -0.0049                                                      (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 447 from chain A (valine) into arginine:  
                       Energy difference: -0.3630 kcal/mol, Difference in average score from the   
                       base case: -0.0120                                                          (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 125 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 1.4158 kcal/mol, Difference in average    
                       score from the base case: -0.0151                                           (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 125 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.2023 kcal/mol, Difference in average score     
                       from the base case: -0.0183                                                 (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 125 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.8481 kcal/mol, Difference in average    
                       score from the base case: -0.0213                                           (00:50:47)
[INFO]       Auto_mut: Effect of mutation residue number 125 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.1767 kcal/mol, Difference in average score   
                       from the base case: -0.0165                                                 (00:50:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:51:01)
Show buried residues
Minimal score value
-3.5874
Maximal score value
1.2066
Average score
-0.6867
Total score value
-329.6389
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 N A -1.9306
2 G A -0.9762
3 T A 0.0000
4 L A 0.0000
5 M A 0.0000
6 Q A 0.0000
7 Y A 0.0000
8 F A 0.0000
9 E A 0.0000
10 W A 0.1618
11 Y A -0.0535
12 M A 0.0000
13 P A -0.9841
14 N A -1.4700
15 D A -1.6069
16 G A -1.5194
17 K A -2.1455
18 W A 0.0000
19 W A 0.0000
20 T A -1.5230
21 R A -1.7575
22 L A 0.0000
23 Q A -1.5645
24 N A -1.8486
25 D A -1.3878
26 S A 0.0000
27 A A -1.1170
28 Y A -0.8053
29 L A 0.0000
30 A A -1.3826
31 E A -2.1403
32 H A -1.4747
33 G A -1.4407
34 I A 0.0000
35 T A -1.3388
36 A A 0.0000
37 V A 0.0000
38 W A 0.0000
39 I A 0.0000
40 P A 0.0000
41 P A 0.0000
42 A A 0.0000
43 Y A 0.0000
44 K A 0.0000
45 G A 0.0000
46 T A -0.4194
47 S A -0.6080
48 Q A -0.6727
49 A A -0.6290
50 D A -0.4224
51 V A 0.0000
52 G A 0.0000
53 Y A 0.0000
54 G A 0.0000
55 A A 0.0000
56 Y A 0.0000
57 D A 0.0000
58 L A 0.0000
59 Y A 0.0000
60 D A 0.0000
61 L A 0.0000
62 G A 0.0000
63 E A -0.5923
64 F A -0.5008
65 H A -0.9737
66 Q A 0.0000
67 K A -1.0196
68 G A -0.8345
69 S A -0.4042
70 V A 0.0868
71 A A -0.3981
72 T A 0.0000
73 K A 0.0000
74 Y A 0.0000
75 G A 0.0000
76 T A -0.7541
77 K A -0.9680
78 G A -1.2325
79 E A -1.4938
80 L A 0.0000
81 Q A -1.2839
82 A A -0.8346
83 A A 0.0000
84 I A 0.0000
85 A A -0.7500
86 S A -1.0270
87 L A 0.0000
88 H A -1.6742
89 S A -1.2748
90 N A -1.8413
91 D A -2.4881
92 I A 0.0000
93 K A -2.0016
94 V A 0.0000
95 Y A 0.0000
96 G A 0.0000
97 D A 0.0000
98 V A 0.0000
99 V A 0.0000
100 I A 0.0000
101 N A 0.0000
102 H A 0.0000
103 K A 0.0000
104 G A 0.0000
105 G A -0.2214
106 A A 0.0000
107 D A -0.7283
108 A A -0.4353
109 T A -0.6777
110 E A -1.2570
111 D A -2.0514
112 V A 0.0000
113 E A -1.8857
114 A A 0.0000
115 V A -0.9099
116 E A -0.0715
117 V A 0.0000
118 D A -0.8721
119 P A -1.2074
120 N A -2.3471
121 D A -2.2634
122 R A -1.3780
123 T A -1.1751
124 K A -0.9789
125 I A 0.5652
126 I A 1.2066
127 S A -0.3711
128 D A -2.0707
129 E A -2.4990
130 Y A -1.0521
131 L A -0.4886
132 I A 0.0000
133 K A -1.6333
134 A A 0.0000
135 W A 0.1329
136 T A 0.0000
137 K A -0.6990
138 F A 0.0000
139 T A -0.9199
140 F A 0.0000
141 P A -0.7541
142 G A -0.8108
143 R A 0.0000
144 G A -0.8087
145 S A -1.0630
146 T A -0.2695
147 Y A 0.2264
148 S A -0.7574
149 D A -1.8330
150 F A -1.0367
151 K A -1.2045
152 W A 0.0000
153 T A -0.0222
154 W A 0.2513
155 Y A 0.4792
156 H A 0.0000
157 F A 0.0000
158 D A 0.0000
159 G A 0.0000
160 V A 0.0000
161 D A 0.4008
162 Y A 0.1180
163 D A 0.0000
164 A A -1.1409
165 A A -1.4181
166 K A -2.0933
167 N A -1.9683
168 K A -1.0322
169 Y A 0.5196
170 A A 0.3130
171 I A 0.0000
172 F A 0.0000
173 K A -1.0819
174 F A 0.0000
175 K A -2.0475
176 G A -1.5040
177 K A -1.6991
178 E A -2.4300
179 W A 0.0000
180 N A 0.0000
181 K A -2.3579
182 N A -1.3843
183 V A 0.0000
184 S A 0.0000
185 T A -0.9853
186 E A -1.3316
187 N A -1.8337
188 G A -1.6530
189 N A -1.4578
190 Y A -0.7433
191 S A 0.0000
192 Y A 0.0000
193 L A 0.7572
194 M A 0.8535
195 Y A 0.9389
196 A A 0.0000
197 D A 0.0000
198 I A 0.0000
199 D A 0.0000
200 Y A 0.0000
201 D A -2.5295
202 N A 0.0000
203 P A -1.9343
204 E A -2.3275
205 V A 0.0000
206 R A -2.4048
207 E A -2.8117
208 E A 0.0000
209 I A 0.0000
210 K A -1.8020
211 N A -1.5438
212 W A 0.0000
213 G A 0.0000
214 V A 0.0000
215 W A -0.8731
216 Y A 0.0000
217 A A 0.0000
218 K A -2.1242
219 E A -1.3972
220 L A 0.0000
221 G A -1.2277
222 L A 0.0000
223 D A -1.2726
224 G A 0.0000
225 F A 0.0000
226 R A 0.0000
227 L A 0.0000
228 D A -0.1949
229 A A 0.0000
230 V A 0.0000
231 K A -0.2520
232 H A 0.0000
233 I A 0.0000
234 D A 0.0000
235 F A 0.0000
236 D A -1.4817
237 F A 0.0000
238 L A 0.0000
239 R A -1.3893
240 D A -1.3535
241 F A 0.0000
242 V A 0.0000
243 L A -0.9713
244 H A -1.6417
245 V A 0.0000
246 R A -2.2307
247 E A -2.9955
248 K A -3.0921
249 T A -2.3294
250 G A -2.0552
251 K A -1.9366
252 P A -1.3031
253 M A 0.0000
254 D A -1.4602
255 T A 0.0000
256 V A 0.0000
257 A A 0.0000
258 E A 0.0000
259 Y A 0.0000
260 W A 0.0000
261 Q A -1.2642
262 N A -2.0616
263 D A -2.1703
264 L A 0.0000
265 K A -2.8726
266 A A -2.1384
267 I A 0.0000
268 E A -2.5090
269 D A -3.1521
270 F A 0.0000
271 L A 0.0000
272 E A -3.4249
273 K A -2.8419
274 V A 0.0000
275 D A -2.7483
276 Y A -1.7507
277 N A -1.4210
278 F A 0.0000
279 K A -1.0389
280 V A 0.0000
281 F A 0.0000
282 D A 0.0000
283 V A 0.0000
284 P A 0.0000
285 L A 0.0000
286 H A 0.0000
287 Y A 0.0600
288 N A -0.7026
289 F A 0.0000
290 Y A 0.0432
291 A A -0.6041
292 A A 0.0000
293 S A 0.0000
294 K A -1.8177
295 Q A -2.0682
296 K A -2.1389
297 G A -1.8931
298 N A -2.1303
299 Y A -1.8404
300 D A -1.9486
301 M A 0.0000
302 R A -3.0849
303 K A -2.9899
304 I A 0.0000
305 L A -1.9842
306 D A -3.4622
307 D A -3.5874
308 T A 0.0000
309 L A 0.0000
310 V A 0.0000
311 S A -1.8563
312 K A -2.4976
313 Y A -1.5173
314 P A -2.0659
315 D A -2.4078
316 K A -1.6776
317 A A 0.0000
318 V A 0.0000
319 T A 0.0000
320 F A 0.0000
321 V A 0.0000
322 N A 0.0000
323 N A 0.0000
324 H A 0.0000
325 D A -0.4227
326 T A 0.0000
327 Q A 0.0000
328 P A 0.0000
329 G A -1.1654
330 Q A -0.7505
331 S A -0.5258
332 L A -0.2991
333 E A -1.1795
334 S A 0.0000
335 T A -0.5869
336 V A 0.0000
337 A A -0.3722
338 T A -0.1826
339 W A -0.0336
340 Y A 0.0000
341 I A 0.0000
342 P A -0.5667
343 Q A 0.0000
344 A A 0.0000
345 Y A 0.0000
346 A A 0.0000
347 F A 0.0000
348 I A 0.0000
349 L A 0.0000
350 L A 0.0000
351 R A 0.0000
352 E A -2.9565
353 R A -2.6116
354 G A -1.5989
355 L A -0.9983
356 P A 0.0000
357 Q A 0.0000
358 V A 0.0000
359 W A 0.0000
360 Y A 0.0000
361 G A 0.0000
362 D A 0.0000
363 L A 0.0000
364 Y A -0.3129
365 G A 0.0000
366 T A 0.0000
367 H A -1.0220
368 G A -0.9789
369 T A -0.9242
370 S A -1.3321
371 G A -1.6431
372 K A -2.2717
373 E A -1.7430
374 I A 0.0000
375 P A -0.6972
376 A A -0.7242
377 L A 0.0000
378 R A -2.1755
379 D A -2.7452
380 E A -2.2916
381 I A 0.0000
382 L A -1.2446
383 P A -1.1222
384 I A 0.0000
385 L A 0.0000
386 E A -1.6189
387 A A 0.0000
388 K A 0.0000
389 K A -2.0187
390 N A -1.5889
391 Y A -1.1329
392 A A 0.0000
393 K A -1.9641
394 G A -1.9937
395 K A -2.7030
396 E A -2.2593
397 T A -1.3536
398 D A -1.3473
399 Y A -1.2091
400 F A -1.9118
401 D A -2.8124
402 N A -2.6259
403 K A -2.5293
404 S A -1.7519
405 I A -1.2054
406 I A 0.0000
407 G A 0.0000
408 W A 0.0000
409 T A 0.0000
410 R A 0.0000
411 E A -1.5106
412 G A -1.7211
413 D A -1.7894
414 A A -0.7060
415 A A -0.2647
416 V A -0.2765
417 A A -0.8102
418 D A -1.9532
419 S A 0.0000
420 G A 0.0000
421 L A 0.0000
422 A A 0.0000
423 A A 0.0000
424 L A 0.0000
425 I A 0.0000
426 T A 0.0000
427 N A 0.0000
428 G A -1.5233
429 S A -1.2101
430 G A -1.4673
431 G A -0.9147
432 S A -0.7963
433 K A -0.9705
434 T A -0.1728
435 M A 0.0000
436 Y A -0.0934
437 V A 0.0000
438 G A 0.0000
439 T A -0.5366
440 A A -0.4096
441 N A 0.0000
442 A A -0.6870
443 G A -0.7898
444 A A -0.6059
445 T A -0.1853
446 F A 0.0000
447 V A 0.5692
448 D A 0.0000
449 I A 0.2979
450 T A -0.5037
451 G A -0.3623
452 T A -0.5176
453 V A -0.1824
454 S A -0.0753
455 A A 0.0251
456 S A 0.0579
457 V A 0.0247
458 T A -0.2706
459 V A 0.0000
460 D A -1.2200
461 A A -1.0028
462 N A -1.3772
463 G A 0.0000
464 Y A -0.0008
465 G A 0.0000
466 T A -0.2655
467 F A 0.0000
468 S A -0.6770
469 V A 0.0000
470 N A -1.9466
471 G A -1.8044
472 R A -1.8054
473 S A -1.0970
474 V A 0.0000
475 S A 0.0000
476 V A 0.0000
477 Y A 0.0000
478 V A 0.0000
479 K A -0.5218
480 A A -0.1124
Download PDB file
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Automated mutations analysis

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file.

Mutant
Energetic effect
Score comparison
IR126A -1.417 -0.0111 View CSV PDB
VR447A -0.363 -0.012 View CSV PDB
VK447A -0.3314 -0.0087 View CSV PDB
MR194A -0.1152 -0.0038 View CSV PDB
MK194A -0.1272 -0.0012 View CSV PDB
IR125A 0.1767 -0.0165 View CSV PDB
IK125A 0.2023 -0.0183 View CSV PDB
IK126A 0.3174 -0.0187 View CSV PDB
YK195A 0.0975 -0.0032 View CSV PDB
YR195A 0.635 -0.0046 View CSV PDB
LR193A 0.1465 -0.0005 View CSV PDB
LK193A 0.3829 -0.0001 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018